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VH8Os3Au2

Alexandria ALEX

Alex-ID: agm006776367 · Space group: R3m (#160)

Basic Information

Formula
VH8Os3Au2
Alex-ID
agm006776367
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
143.64
ų
Cell a
6.3317
Å
Cell b
6.3317
Å
Cell c
6.3317
Å
α angle
51.52
°
β angle
51.52
°
γ angle
51.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH8Os3Au2
V
1.00 · 7.1%
H
8.00 · 57.1%
Os
3.00 · 21.4%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3620
eV/atom
Formation energy
0.2825
eV/atom
Corrected total energy
-71.3249
eV
Raw total energy
-71.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5491
Total magnetisation
-0.5165
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

H6Au VH2 Os Au

Computed at

2025-04-29 18:55:32

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: agm006776367).

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 agm006776367
data_agm006776367
_cell_length_a     6.33170
_cell_length_b     6.33170
_cell_length_c     6.33170
_cell_angle_alpha  51.51596
_cell_angle_beta   51.51596
_cell_angle_gamma  51.51596
_cell_volume       143.64159
_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
  V1 V 0.00339 0.00339 0.00339 1.00000
  H1 H 0.26844 0.26844 0.26844 1.00000
  H2 H 0.71872 0.71872 0.71872 1.00000
  H3 H 0.68704 0.23624 0.23624 1.00000
  H4 H 0.23624 0.68704 0.23624 1.00000
  H5 H 0.23624 0.23624 0.68704 1.00000
  H6 H 0.76542 0.76542 0.26550 1.00000
  H7 H 0.76542 0.26550 0.76542 1.00000
  H8 H 0.26550 0.76542 0.76542 1.00000
  Os1 Os 0.49076 0.49076 0.98504 1.00000
  Os2 Os 0.49076 0.98504 0.49076 1.00000
  Os3 Os 0.98504 0.49076 0.49076 1.00000
  Au1 Au 0.15631 0.15631 0.15631 1.00000
  Au2 Au 0.49400 0.49400 0.49400 1.00000
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