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BeV2Ni3

Alexandria ALEX

Alex-ID: agm041836232 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BeV2Ni3
Alex-ID
agm041836232
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
135.48
ų
Cell a
4.6982
Å
Cell b
4.6982
Å
Cell c
7.0874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeV2Ni3
Be
2.00 · 16.7%
V
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-80.9015
eV
Raw total energy
-80.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
13.5684
Total magnetisation
6.2863
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

V3Ni2 Be2VNi3 VNi2

Computed at

2025-04-13 12:55:38

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: agm041836232).

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 agm041836232
data_agm041836232
_cell_length_a     4.69816
_cell_length_b     4.69816
_cell_length_c     7.08737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.47876
_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 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66667 0.33333 0.43528 1.00000
  V2 V 0.33333 0.66667 0.56472 1.00000
  V3 V 0.33333 0.66667 0.93528 1.00000
  V4 V 0.66667 0.33333 0.06472 1.00000
  Ni1 Ni 0.16786 0.33573 0.25000 1.00000
  Ni2 Ni 0.33573 0.16786 0.75000 1.00000
  Ni3 Ni 0.83214 0.66427 0.75000 1.00000
  Ni4 Ni 0.16786 0.83214 0.25000 1.00000
  Ni5 Ni 0.83214 0.16786 0.75000 1.00000
  Ni6 Ni 0.66427 0.83214 0.25000 1.00000
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