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Be2(VH)5

Alexandria ALEX

Alex-ID: agm003374068 · Space group: C2/m (#12)

Basic Information

Formula
Be2(VH)5
Alex-ID
agm003374068
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.22
ų
Cell a
2.5556
Å
Cell b
4.6060
Å
Cell c
8.9431
Å
α angle
103.23
°
β angle
90.00
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2(VH)5
Be
2.00 · 16.7%
V
5.00 · 41.7%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-69.6600
eV
Raw total energy
-69.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
4.1237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

VH BeVH

Computed at

2022-02-08 18:00:12.425531

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: agm003374068).

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 agm003374068
data_agm003374068
_cell_length_a     2.55558
_cell_length_b     4.60597
_cell_length_c     8.94306
_cell_angle_alpha  103.23315
_cell_angle_beta   90.00000
_cell_angle_gamma  106.10628
_cell_volume       98.22339
_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 0.04658 0.09316 0.78589 1.00000
  Be2 Be 0.95342 0.90684 0.21411 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.64857 0.29713 0.06782 1.00000
  V3 V 0.71056 0.42113 0.34583 1.00000
  V4 V 0.28944 0.57887 0.65417 1.00000
  V5 V 0.35143 0.70287 0.93218 1.00000
  H1 H 0.13845 0.27690 0.46852 1.00000
  H2 H 0.73383 0.46766 0.79069 1.00000
  H3 H 0.26617 0.53234 0.20931 1.00000
  H4 H 0.86155 0.72310 0.53148 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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