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Be2Ni

Alexandria ALEX

Alex-ID: agm005449810 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2Ni
Alex-ID
agm005449810
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
56.70
ų
Cell a
7.8250
Å
Cell b
7.8250
Å
Cell c
7.8250
Å
α angle
159.87
°
β angle
159.87
°
γ angle
28.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Ni
Be
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3269
eV/atom
Formation energy
-0.0357
eV/atom
Corrected total energy
-26.6865
eV
Raw total energy
-26.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1263
eV
DOS at Fermi level
1.4518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

Be5Ni BeNi

Computed at

2023-03-18 07:08:40.751125

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: agm005449810).

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 agm005449810
data_agm005449810
_cell_length_a     7.82497
_cell_length_b     7.82497
_cell_length_c     7.82497
_cell_angle_alpha  159.87323
_cell_angle_beta   159.87323
_cell_angle_gamma  28.61386
_cell_volume       56.70205
_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 0.57163 0.57163 0.00000 1.00000
  Be2 Be 0.17837 0.67837 0.50000 1.00000
  Be3 Be 0.42837 0.42837 0.00000 1.00000
  Be4 Be 0.32163 0.82163 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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