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V(BH4)2

Alexandria ALEX

Alex-ID: agm005962014 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
V(BH4)2
Alex-ID
agm005962014
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.90
ų
Cell a
6.1832
Å
Cell b
6.5733
Å
Cell c
6.9065
Å
α angle
52.35
°
β angle
63.41
°
γ angle
61.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(BH4)2
V
2.00 · 9.1%
B
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-99.5288
eV
Raw total energy
-99.5288
eV

Electronic Structure

Indirect band gap
0.4577
eV
Direct band gap
0.4771
eV
DOS at Fermi level
0.0955
Total magnetisation
2.0010
μB

Additional Information

Prototype ID

AB2C8_961_spg15

Decomposition

VB BH9 V3B4

Computed at

2023-07-10 11:28:10.006045

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: agm005962014).

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 agm005962014
data_agm005962014
_cell_length_a     6.18318
_cell_length_b     6.57334
_cell_length_c     6.90652
_cell_angle_alpha  52.34914
_cell_angle_beta   63.40803
_cell_angle_gamma  61.94475
_cell_volume       190.90153
_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 0.96022 0.75000 0.25000 1.00000
  V2 V 0.03978 0.25000 0.75000 1.00000
  B1 B 0.86471 0.89125 0.91285 1.00000
  B2 B 0.33120 0.39125 0.41285 1.00000
  B3 B 0.66880 0.60875 0.58715 1.00000
  B4 B 0.13529 0.10875 0.08715 1.00000
  H1 H 0.44220 0.67505 0.64919 1.00000
  H2 H 0.07909 0.90558 0.30127 1.00000
  H3 H 0.70634 0.94339 0.08244 1.00000
  H4 H 0.25246 0.20312 0.48731 1.00000
  H5 H 0.29366 0.05661 0.91756 1.00000
  H6 H 0.94288 0.29688 0.01269 1.00000
  H7 H 0.74754 0.79688 0.51269 1.00000
  H8 H 0.26783 0.44339 0.58244 1.00000
  H9 H 0.05712 0.70312 0.98731 1.00000
  H10 H 0.76644 0.82495 0.85081 1.00000
  H11 H 0.71407 0.40558 0.80127 1.00000
  H12 H 0.28593 0.59442 0.19873 1.00000
  H13 H 0.23356 0.17505 0.14919 1.00000
  H14 H 0.73217 0.55661 0.41756 1.00000
  H15 H 0.55780 0.32495 0.35081 1.00000
  H16 H 0.92091 0.09442 0.69873 1.00000
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