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Be(V2H)4

Alexandria ALEX

Alex-ID: agm097532110 · Space group: P1 (#1)

Basic Information

Formula
Be(V2H)4
Alex-ID
agm097532110
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.82
ų
Cell a
2.6482
Å
Cell b
7.5329
Å
Cell c
6.5614
Å
α angle
77.93
°
β angle
97.73
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(V2H)4
Be
1.00 · 7.7%
V
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1255
eV/atom
Corrected total energy
-91.2649
eV
Raw total energy
-91.2649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
9.8396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1852_spg6

Decomposition

V2H V3H2 Be2V

Computed at

2025-06-15 14:15:15

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: agm097532110).

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 agm097532110
data_agm097532110
_cell_length_a     2.64821
_cell_length_b     7.53285
_cell_length_c     6.56145
_cell_angle_alpha  77.93356
_cell_angle_beta   97.73468
_cell_angle_gamma  90.81082
_cell_volume       126.82189
_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
  Be1 Be 0.78166 0.89186 0.09070 1.00000
  V1 V 0.99774 0.24890 0.09314 1.00000
  V2 V 0.38771 0.58413 0.10321 1.00000
  V3 V 0.16930 0.67894 0.41770 1.00000
  V4 V 0.28352 0.11283 0.77040 1.00000
  V5 V 0.49168 0.03019 0.41231 1.00000
  V6 V 0.80559 0.35155 0.41169 1.00000
  V7 V 0.57963 0.46568 0.75503 1.00000
  V8 V 0.94096 0.81110 0.75533 1.00000
  H1 H 0.48432 0.08074 0.08768 1.00000
  H2 H 0.83481 0.60493 0.92335 1.00000
  H3 H 0.04358 0.33568 0.68336 1.00000
  H4 H 0.69950 0.80348 0.49611 1.00000
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