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Be2VH8Os

Alexandria ALEX

Alex-ID: agm007382949 · Space group: Cm (#8)

Basic Information

Formula
Be2VH8Os
Alex-ID
agm007382949
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.25
ų
Cell a
4.8498
Å
Cell b
4.8498
Å
Cell c
7.7008
Å
α angle
57.76
°
β angle
57.76
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VH8Os
Be
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-53.5106
eV
Raw total energy
-53.5106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3993
eV
DOS at Fermi level
0.9664
Total magnetisation
0.9829
μB

Additional Information

Prototype ID

ABC2D8_1368_spg1

Decomposition

BeH6Os Be4VOs VH2 BeH2

Computed at

2024-03-26 07:21:01.098284

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: agm007382949).

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 agm007382949
data_agm007382949
_cell_length_a     4.84984
_cell_length_b     4.84984
_cell_length_c     7.70085
_cell_angle_alpha  57.76329
_cell_angle_beta   57.76329
_cell_angle_gamma  33.60861
_cell_volume       83.25216
_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 0.76333 0.76333 0.75300 1.00000
  Be2 Be 0.23993 0.23993 0.18176 1.00000
  V1 V 0.45865 0.45865 0.43156 1.00000
  H1 H 0.79613 0.79613 0.53140 1.00000
  H2 H 0.56082 0.56082 0.88102 1.00000
  H3 H 0.05703 0.05703 0.46936 1.00000
  H4 H 0.39222 0.39222 0.68888 1.00000
  H5 H 0.67564 0.67564 0.30342 1.00000
  H6 H 0.87895 0.87895 0.99223 1.00000
  H7 H 0.23469 0.23469 0.99085 1.00000
  H8 H 0.41050 0.41050 0.22419 1.00000
  Os1 Os 0.02769 0.02769 0.05229 1.00000
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