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VAgH6

Alexandria ALEX

Alex-ID: agm076183383 · Space group: C2 (#5)

Basic Information

Formula
VAgH6
Alex-ID
agm076183383
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
63.57
ų
Cell a
3.9730
Å
Cell b
3.7724
Å
Cell c
5.0437
Å
α angle
68.21
°
β angle
66.97
°
γ angle
90.40
°

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
0.2809
eV/atom
Formation energy
0.1667
eV/atom
Corrected total energy
-30.0747
eV
Raw total energy
-30.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3375
eV
DOS at Fermi level
1.0759
Total magnetisation
1.6732
μB

Additional Information

Prototype ID

ABC6_24_spg2

Decomposition

VH2 H2 Ag

Computed at

2025-06-26 23:30:14

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: agm076183383).

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 agm076183383
data_agm076183383
_cell_length_a     3.97303
_cell_length_b     3.77235
_cell_length_c     5.04368
_cell_angle_alpha  68.21422
_cell_angle_beta   66.97338
_cell_angle_gamma  90.40489
_cell_volume       63.56789
_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 0.31877 0.31867 0.20630 1.00000
  Ag1 Ag 0.68182 0.68173 0.48024 1.00000
  H1 H 0.14050 0.19448 0.64801 1.00000
  H2 H 0.30530 0.80559 0.23251 1.00000
  H3 H 0.24345 0.47599 0.87563 1.00000
  H4 H 0.05544 0.00128 0.64800 1.00000
  H5 H 0.78007 0.28013 0.28351 1.00000
  H6 H 0.72465 0.49213 0.87578 1.00000
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