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V2AgH7

Alexandria ALEX

Alex-ID: agm006199477 · Space group: C2 (#5)

Basic Information

Formula
V2AgH7
Alex-ID
agm006199477
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
68.16
ų
Cell a
7.3100
Å
Cell b
7.9698
Å
Cell c
7.9672
Å
α angle
30.85
°
β angle
22.54
°
γ angle
22.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2AgH7
Ag
1.00 · 10.0%
V
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-43.9496
eV
Raw total energy
-43.9496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
3.6307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_771_spg2

Decomposition

VH2 H2 Ag

Computed at

2024-02-06 12:29:18

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: agm006199477).

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 agm006199477
data_agm006199477
_cell_length_a     7.31005
_cell_length_b     7.96984
_cell_length_c     7.96723
_cell_angle_alpha  30.84888
_cell_angle_beta   22.54427
_cell_angle_gamma  22.53601
_cell_volume       68.15907
_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
  Ag1 Ag 0.99779 0.02853 0.97377 1.00000
  V1 V 0.84658 0.81012 0.71616 1.00000
  V2 V 0.15375 0.28343 0.18989 1.00000
  H1 H 0.50013 0.31628 0.68356 1.00000
  H2 H 0.25704 0.75475 0.21707 1.00000
  H3 H 0.07033 0.12492 0.20186 1.00000
  H4 H 0.93041 0.79783 0.87472 1.00000
  H5 H 0.74368 0.78223 0.24522 1.00000
  H6 H 0.20656 0.31003 0.70745 1.00000
  H7 H 0.79374 0.29189 0.69030 1.00000
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