New structure / V2Se2O_POSCAR

spin ↑ spin ↓

V2Se2O_POSCAR

AFM(Altermagnet)

2D slab, vacuum along c · tolerance 0.001 Å · moments 1 -1 3*0 along 0 0 1

Input cell
LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms]
2D lattice
square
Oriented SSG
123.47.1.1.L
SSG Symbol (Chen-Liu)
P -1|4/ 1|m 1|m -1|m infinity_{001}m|1
MSG without SOC
P4'/mmm' (BNS 123.343), Type III
Spin operations
8 flip, 8 preserve
Primitive cells
Nonmagnetic primitive cell
LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms]
Magnetic primitive cell
LG p4/mmm (61) PG 4/mmm Laue 4/mmm [5 atoms]

The magnetic primitive cell row gives its spatial group, not the magnetic space group.

Spin-flip operation

Maps k to its spin-flip partner k′. Any option gives an equivalent path. Indices in the reciprocal basis.

Matrices
10-10100001
2010-100001
3010100001
40-10-100001
5010-10000-1
60-1010000-1
70-10-10000-1
801010000-1

Files

KPOINTS_alter

Selected spin-flip operation (Option 1) in submitted structure 'V2Se2O_POSCAR.vasp' real-space fractional basis: 0.00000000 -1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
   30
Line-Mode
Reciprocal
   0.0000000000   0.0000000000   0.0000000000     GAMMA
   0.0000000000   0.5000000000   0.0000000000     X

   0.0000000000   0.5000000000   0.0000000000     X
   0.1666666667   0.3333333333   0.0000000000     k

   -0.3333333333   0.1666666667   0.0000000000     k'
   -0.5000000000   0.0000000000   0.0000000000     X'

   -0.5000000000   0.0000000000   0.0000000000     X'
   -0.5000000000   0.5000000000   0.0000000000     M'

   -0.5000000000   0.5000000000   0.0000000000     M'
   -0.3333333333   0.1666666667   0.0000000000     k'

   0.1666666667   0.3333333333   0.0000000000     k
   0.5000000000   0.5000000000   0.0000000000     M

   0.5000000000   0.5000000000   0.0000000000     M
   0.0000000000   0.0000000000   0.0000000000     GAMMA

   0.0000000000   0.0000000000   0.0000000000     GAMMA
   0.1666666667   0.3333333333   0.0000000000     k

   -0.3333333333   0.1666666667   0.0000000000     k'
   0.0000000000   0.0000000000   0.0000000000     GAMMA

Run log

=== AlterSeeK-Path 1.1.0 ===

>>> Step 0: Spin symmetry
[2D mode] input vacuum axis is set to 'c'
Enter structure file (default: POSCAR, supports .vasp/.cif/.mcif): V2Se2O_POSCAR.vasp
Spin axis in Cartesian coordinates (default: 0 0 1): 0 0 1
Magnetic moments along this axis (atom order, trailing atoms auto-fill to 0): 1 -1 3*0

Input structure: V2Se2O_POSCAR.vasp, 5 atoms
Input cell:                   LG p4/mmm (61)  PG 4/mmm  Laue 4/mmm  [5 atoms]
Nonmagnetic primitive cell:   LG p4/mmm (61)  PG 4/mmm  Laue 4/mmm  [5 atoms]
Magnetic primitive cell:      LG p4/mmm (61)  PG 4/mmm  Laue 4/mmm  [5 atoms]
2D lattice: square
Phase: AFM(Altermagnet)
Oriented SSG: 123.47.1.1.L
SSG Symbol (Chen-Liu): P -1|4/ 1|m 1|m -1|m infinity_{001}m|1
MSG without SOC: P4'/mmm' (BNS 123.343), Type III
Spin operations: 8 flip, 8 preserve

>>> Step 1: High-symmetry k-path
Path: GAMMA-X-M-GAMMA
Using 2D square path (3 segments, 6 k-points)

>>> Step 2: General k-point
IBZ centroid (input-cell basis): [0.166667, 0.333333, 0.000000]

>>> Step 3: Spin-flip operation
Found 8 spin-flip operations R.
  Note: R is in the submitted structure 'V2Se2O_POSCAR.vasp' fractional basis;
  rotation axis/mirror plane indices are in the reciprocal (b1,b2,b3) basis.
Default R: Option 1
Press [Enter] to use default, type a number, or 'list' to show matrices: 1
Selected: Option 1  (C4+ [0 0 1])

>>> Step 4: Build general-k path
k' = [-0.3333, 0.1667, 0.0000]
Generated path: GAMMA-X-k | k'-X'-M'-k' | k-M-GAMMA-k | k'-GAMMA
Full path: 3 original segments -> 9 generated segments, 16 k-points

>>> Step 5: Save
Output code ([vasp]/qe/abinit): vasp
Modified KPOINTS file written to: KPOINTS_alter
Band plot config updated: alterseek_plot_vasp.toml (lattice_type = "square")

Done.
Displaying generated figure(s)...
Saved: alterseek_output/V2Se2O_POSCAR_2d_ibz_square.png
Saved: alterseek_output/V2Se2O_POSCAR_2d_ibz_square.pdf
Saved: alterseek_output/V2Se2O_POSCAR_2d_spinflip_square.png
Saved: alterseek_output/V2Se2O_POSCAR_2d_spinflip_square.pdf
Saved: alterseek_output/V2Se2O_POSCAR_2d_spinbz_square.png
Saved: alterseek_output/V2Se2O_POSCAR_2d_spinbz_square.pdf
Run log: alterseek_output/alterseek_run.log
/webapp/alterseekpath/.venv/lib/python3.12/site-packages/findspingroup/core/identify_spin_space_group.py:1064: ComplexWarning: Casting complex values to real discards the imaginary part
  return tuple(np.round(np.asarray(pg.eigvals, dtype=float), 8))

Path · option 1

KPOINTS_alter All files (.zip)

Standard path
Γ-X-M-Γ
General-k path
Γ-X-k | k′-X′-M′-k′ | k-M-Γ-k | k′-Γ
k
[0.166667, 0.333333, 0.000000] input-cell reciprocal basis
k′
[-0.333333, 0.166667, 0.000000] input-cell reciprocal basis
Size
9 segments, 16 k-points (standard path: 3 segments)
Brillouin zone, IBZ and path
Brillouin zone, IBZ and path
IBZ and its spin-flip image
IBZ and its spin-flip image
Spin pattern in the Brillouin zone
Spin pattern in the Brillouin zone

Band structure · VASP

Download (.png)

Computed along the path of option 1; every option gives the same bands.

Band structure along the general-k path: the two spin channels split between k and k′