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VAu2Se

Alexandria ALEX

Alex-ID: agm002902166 · Space group: I-42d (#122)

Basic Information

Formula
VAu2Se
Alex-ID
agm002902166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.69
ų
Cell a
7.6683
Å
Cell b
7.6683
Å
Cell c
6.0194
Å
α angle
50.43
°
β angle
50.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAu2Se
Au
4.00 · 50.0%
Se
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5182
eV/atom
Formation energy
0.1768
eV/atom
Corrected total energy
-36.9138
eV
Raw total energy
-36.9138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
7.1316
Total magnetisation
3.5956
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

V3Se4 V9Se8 Au

Computed at

2020-06-30 19:08:11

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002902166).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002902166
data_agm002902166
_cell_length_a     7.66825
_cell_length_b     7.66825
_cell_length_c     6.01936
_cell_angle_alpha  50.43403
_cell_angle_beta   50.43403
_cell_angle_gamma  90.00000
_cell_volume       153.69286
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Au1 Au 0.62365 0.12500 0.25000 1.00000
  Au2 Au 0.12635 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.37635 0.75000 1.00000
  Au4 Au 0.87500 0.87365 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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