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VAgH6

Alexandria ALEX

Alex-ID: agm079349501 · Space group: P1 (#1)

Basic Information

Formula
VAgH6
Alex-ID
agm079349501
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.29
ų
Cell a
4.8104
Å
Cell b
3.6120
Å
Cell c
5.7189
Å
α angle
76.42
°
β angle
86.32
°
γ angle
44.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAgH6
V
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-30.5171
eV
Raw total energy
-30.5171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3860
eV
DOS at Fermi level
1.3417
Total magnetisation
1.9209
μB

Additional Information

Prototype ID

ABC6_213_spg2

Decomposition

VH2 H2 Ag

Computed at

2025-06-26 23:38:02

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: agm079349501).

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 agm079349501
data_agm079349501
_cell_length_a     4.81040
_cell_length_b     3.61199
_cell_length_c     5.71892
_cell_angle_alpha  76.41512
_cell_angle_beta   86.31694
_cell_angle_gamma  44.79409
_cell_volume       67.28573
_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 0.76827 0.61941 0.74730 1.00000
  Ag1 Ag 0.67355 0.37066 0.30853 1.00000
  H1 H 0.24575 0.18413 0.64879 1.00000
  H2 H 0.03332 0.43445 0.03956 1.00000
  H3 H 0.55530 0.52219 0.98549 1.00000
  H4 H 0.04786 0.62965 0.94365 1.00000
  H5 H 0.67578 0.82717 0.41438 1.00000
  H6 H 0.75016 0.16233 0.66230 1.00000
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