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VCu(H4Au)2

Alexandria ALEX

Alex-ID: agm007168554 · Space group: P-1 (#2)

Basic Information

Formula
VCu(H4Au)2
Alex-ID
agm007168554
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.87
ų
Cell a
4.8367
Å
Cell b
5.6880
Å
Cell c
5.7093
Å
α angle
59.43
°
β angle
93.38
°
γ angle
93.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu(H4Au)2
V
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-45.0858
eV
Raw total energy
-45.0858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.3976
Total magnetisation
1.2632
μB

Additional Information

Prototype ID

ABC2D8_1872_spg2

Decomposition

CuAu6 CuH4 VH2 H6Au

Computed at

2024-01-28 18:45:52.368188

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: agm007168554).

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 agm007168554
data_agm007168554
_cell_length_a     4.83672
_cell_length_b     5.68800
_cell_length_c     5.70928
_cell_angle_alpha  59.42554
_cell_angle_beta   93.37552
_cell_angle_gamma  93.83999
_cell_volume       134.87219
_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 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.15731 0.16102 0.67360 1.00000
  H2 H 0.16200 0.68238 0.15271 1.00000
  H3 H 0.84269 0.83898 0.32640 1.00000
  H4 H 0.91595 0.25821 0.38401 1.00000
  H5 H 0.08405 0.74179 0.61599 1.00000
  H6 H 0.16046 0.59955 0.73638 1.00000
  H7 H 0.83954 0.40045 0.26362 1.00000
  H8 H 0.83800 0.31762 0.84729 1.00000
  Au1 Au 0.49435 0.26344 0.75439 1.00000
  Au2 Au 0.50565 0.73656 0.24561 1.00000
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