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Be(VH)2

Alexandria ALEX

Alex-ID: agm003397686 · Space group: P2_1/c (#14)

Basic Information

Formula
Be(VH)2
Alex-ID
agm003397686
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
158.86
ų
Cell a
4.8458
Å
Cell b
4.8489
Å
Cell c
6.7613
Å
α angle
90.00
°
β angle
89.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(VH)2
Be
4.00 · 20.0%
V
8.00 · 40.0%
H
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-116.9178
eV
Raw total energy
-116.9178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
8.4097
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1290_spg57

Decomposition

VH BeVH

Computed at

2022-02-10 17:30:57.897585

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: agm003397686).

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 agm003397686
data_agm003397686
_cell_length_a     4.84583
_cell_length_b     4.84887
_cell_length_c     6.76130
_cell_angle_alpha  90.00000
_cell_angle_beta   89.52255
_cell_angle_gamma  90.00000
_cell_volume       158.86348
_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 0.24974 0.49961 0.27130 1.00000
  Be2 Be 0.75026 0.50039 0.72870 1.00000
  Be3 Be 0.74974 0.00039 0.27130 1.00000
  Be4 Be 0.25026 0.99961 0.72870 1.00000
  V1 V 0.50346 0.24996 0.00278 1.00000
  V2 V 0.00346 0.25004 0.00278 1.00000
  V3 V 0.99654 0.74996 0.99722 1.00000
  V4 V 0.49654 0.75004 0.99722 1.00000
  V5 V 0.75090 0.49608 0.36424 1.00000
  V6 V 0.25090 0.00392 0.36424 1.00000
  V7 V 0.74910 0.99608 0.63576 1.00000
  V8 V 0.24910 0.50392 0.63576 1.00000
  H1 H 0.75190 0.00244 0.90153 1.00000
  H2 H 0.25190 0.49756 0.90153 1.00000
  H3 H 0.74810 0.50244 0.09847 1.00000
  H4 H 0.24810 0.99756 0.09847 1.00000
  H5 H 0.92257 0.31988 0.56457 1.00000
  H6 H 0.42257 0.18012 0.56457 1.00000
  H7 H 0.57743 0.81988 0.43543 1.00000
  H8 H 0.07743 0.68012 0.43543 1.00000
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