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Be2VNi8

Alexandria ALEX

Alex-ID: agm003535682 · Space group: C2/m (#12)

Basic Information

Formula
Be2VNi8
Alex-ID
agm003535682
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.46
ų
Cell a
3.9830
Å
Cell b
5.8439
Å
Cell c
5.8439
Å
α angle
113.96
°
β angle
100.27
°
γ angle
100.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VNi8
Be
2.00 · 18.2%
V
1.00 · 9.1%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-63.8747
eV
Raw total energy
-63.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

VNi8 VNi3 BeNi

Computed at

2022-03-13 18:32:49.484227

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: agm003535682).

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 agm003535682
data_agm003535682
_cell_length_a     3.98302
_cell_length_b     5.84392
_cell_length_c     5.84392
_cell_angle_alpha  113.96415
_cell_angle_beta   100.27258
_cell_angle_gamma  100.27258
_cell_volume       117.45505
_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 0.00000 0.31253 0.68747 1.00000
  Be2 Be 0.00000 0.68747 0.31253 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.89983 0.92020 0.67616 1.00000
  Ni2 Ni 0.89983 0.67616 0.92020 1.00000
  Ni3 Ni 0.30957 0.60717 0.60717 1.00000
  Ni4 Ni 0.50000 0.76289 0.23711 1.00000
  Ni5 Ni 0.50000 0.23711 0.76289 1.00000
  Ni6 Ni 0.69043 0.39283 0.39283 1.00000
  Ni7 Ni 0.10017 0.32384 0.07980 1.00000
  Ni8 Ni 0.10017 0.07980 0.32384 1.00000
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