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HEAS Data Platform · Materials Science Database

VCu2AgH8

Alexandria ALEX

Alex-ID: agm007407789 · Space group: P-1 (#2)

Basic Information

Formula
VCu2AgH8
Alex-ID
agm007407789
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.82
ų
Cell a
4.3446
Å
Cell b
5.0276
Å
Cell c
6.2041
Å
α angle
70.60
°
β angle
51.74
°
γ angle
64.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu2AgH8
V
1.00 · 8.3%
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-44.6376
eV
Raw total energy
-44.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
3.2090
Total magnetisation
1.5764
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

CuH4 VH2 Ag Cu

Computed at

2024-02-08 19:25:34

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: agm007407789).

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 agm007407789
data_agm007407789
_cell_length_a     4.34462
_cell_length_b     5.02758
_cell_length_c     6.20406
_cell_angle_alpha  70.59854
_cell_angle_beta   51.74493
_cell_angle_gamma  64.77763
_cell_volume       95.82271
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.39580 0.38395 0.40378 1.00000
  Cu2 Cu 0.60420 0.61605 0.59622 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93476 0.28092 0.66971 1.00000
  H2 H 0.37293 0.19891 0.22726 1.00000
  H3 H 0.06524 0.71908 0.33029 1.00000
  H4 H 0.95188 0.22486 0.21428 1.00000
  H5 H 0.04812 0.77514 0.78572 1.00000
  H6 H 0.50522 0.71863 0.34018 1.00000
  H7 H 0.49478 0.28137 0.65982 1.00000
  H8 H 0.62707 0.80109 0.77274 1.00000
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