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BaV2H7

Alexandria ALEX

Alex-ID: agm006207709 · Space group: Cm (#8)

Basic Information

Formula
BaV2H7
Alex-ID
agm006207709
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.53
ų
Cell a
4.5199
Å
Cell b
3.2089
Å
Cell c
8.2525
Å
α angle
101.50
°
β angle
89.69
°
γ angle
134.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaV2H7
H
7.00 · 70.0%
V
2.00 · 20.0%
Ba
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-44.3091
eV
Raw total energy
-44.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_967_spg107

Decomposition

Ba2VH6 Ba(VH4)2 VH2

Computed at

2024-02-06 12:21:57

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: agm006207709).

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 agm006207709
data_agm006207709
_cell_length_a     4.51990
_cell_length_b     3.20886
_cell_length_c     8.25253
_cell_angle_alpha  101.49711
_cell_angle_beta   89.69057
_cell_angle_gamma  134.86993
_cell_volume       81.53413
_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
  H1 H 0.18075 0.31105 0.47501 1.00000
  H2 H 0.70218 0.35587 0.47480 1.00000
  H3 H 0.31741 0.58061 0.73415 1.00000
  H4 H 0.07205 0.09994 0.24448 1.00000
  H5 H 0.69012 0.95564 0.59260 1.00000
  H6 H 0.57529 0.10701 0.24494 1.00000
  H7 H 0.82878 0.60510 0.73462 1.00000
  V1 V 0.27327 0.96034 0.60295 1.00000
  V2 V 0.64240 0.73180 0.37337 1.00000
  Ba1 Ba 0.95014 0.35003 0.99125 1.00000
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