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VCdCu2H7

Alexandria ALEX

Alex-ID: agm006751639 · Space group: C2 (#5)

Basic Information

Formula
VCdCu2H7
Alex-ID
agm006751639
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
97.25
ų
Cell a
3.3490
Å
Cell b
3.3490
Å
Cell c
8.9743
Å
α angle
79.68
°
β angle
100.32
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCdCu2H7
V
1.00 · 9.1%
Cd
1.00 · 9.1%
Cu
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2503
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-39.5136
eV
Raw total energy
-39.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
1.9531
Total magnetisation
1.6288
μB

Additional Information

Prototype ID

ABC2D7_264_spg5

Decomposition

CdH4 VH2 Cu CuH4

Computed at

2025-04-29 17:59:51

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: agm006751639).

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 agm006751639
data_agm006751639
_cell_length_a     3.34904
_cell_length_b     3.34904
_cell_length_c     8.97429
_cell_angle_alpha  79.67825
_cell_angle_beta   100.32175
_cell_angle_gamma  88.56339
_cell_volume       97.25460
_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 0.55332 0.55332 0.50000 1.00000
  Cd1 Cd 0.27444 0.27444 0.00000 1.00000
  Cu1 Cu 0.12912 0.90541 0.69992 1.00000
  Cu2 Cu 0.90541 0.12912 0.30008 1.00000
  H1 H 0.41356 0.08329 0.37953 1.00000
  H2 H 0.91374 0.91374 0.50000 1.00000
  H3 H 0.08329 0.41356 0.62047 1.00000
  H4 H 0.22046 0.82942 0.89066 1.00000
  H5 H 0.82335 0.60387 0.33401 1.00000
  H6 H 0.82942 0.22046 0.10934 1.00000
  H7 H 0.60387 0.82335 0.66599 1.00000
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