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VCu3H8

Alexandria ALEX

Alex-ID: agm007753829 · Space group: R-3 (#148)

Basic Information

Formula
VCu3H8
Alex-ID
agm007753829
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
81.39
ų
Cell a
5.2490
Å
Cell b
5.2490
Å
Cell c
5.2490
Å
α angle
51.34
°
β angle
51.34
°
γ angle
51.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu3H8
V
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3802
eV/atom
Formation energy
0.2891
eV/atom
Corrected total energy
-44.0470
eV
Raw total energy
-44.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9227
Total magnetisation
2.1054
μB

Additional Information

Prototype ID

AB3C8_174_spg2

Decomposition

CuH4 VH2 Cu

Computed at

2024-02-09 04:17:09

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: agm007753829).

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 agm007753829
data_agm007753829
_cell_length_a     5.24897
_cell_length_b     5.24897
_cell_length_c     5.24897
_cell_angle_alpha  51.33542
_cell_angle_beta   51.33542
_cell_angle_gamma  51.33542
_cell_volume       81.39107
_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 0.71594 0.71594 0.71594 1.00000
  Cu2 Cu 0.28406 0.28406 0.28406 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83106 0.83106 0.83106 1.00000
  H2 H 0.37301 0.12899 0.70738 1.00000
  H3 H 0.16894 0.16894 0.16894 1.00000
  H4 H 0.12899 0.70738 0.37301 1.00000
  H5 H 0.87101 0.29262 0.62699 1.00000
  H6 H 0.70738 0.37301 0.12899 1.00000
  H7 H 0.29262 0.62699 0.87101 1.00000
  H8 H 0.62699 0.87101 0.29262 1.00000
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