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VCu2H8Au

Alexandria ALEX

Alex-ID: agm007176969 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VCu2H8Au
Alex-ID
agm007176969
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.37
ų
Cell a
4.5979
Å
Cell b
6.2712
Å
Cell c
5.2941
Å
α angle
63.82
°
β angle
60.04
°
γ angle
92.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu2H8Au
V
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
0.0815
eV/atom
Corrected total energy
-45.6562
eV
Raw total energy
-45.6562
eV

Electronic Structure

Indirect band gap
0.3638
eV
Direct band gap
0.4655
eV
DOS at Fermi level
0.3508
Total magnetisation
2.0025
μB

Additional Information

Prototype ID

ABC2D8_1524_spg12

Decomposition

Cu2Au5 CuH4 VH2 Cu

Computed at

2024-01-28 18:46:33.113562

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: agm007176969).

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 agm007176969
data_agm007176969
_cell_length_a     4.59793
_cell_length_b     6.27125
_cell_length_c     5.29413
_cell_angle_alpha  63.82361
_cell_angle_beta   60.03813
_cell_angle_gamma  92.78297
_cell_volume       111.36742
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.19221 0.49976 0.12353 1.00000
  Cu2 Cu 0.80779 0.50024 0.87647 1.00000
  H1 H 0.05469 0.31434 0.93782 1.00000
  H2 H 0.49405 0.81919 0.29227 1.00000
  H3 H 0.94531 0.68566 0.06218 1.00000
  H4 H 0.76882 0.30371 0.53183 1.00000
  H5 H 0.23118 0.69629 0.46817 1.00000
  H6 H 0.59469 0.64713 0.70263 1.00000
  H7 H 0.40531 0.35287 0.29737 1.00000
  H8 H 0.50595 0.18081 0.70773 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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