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Be5Ni3

Alexandria ALEX

Alex-ID: agm005535237 · Space group: I4/mmm (#139)

Basic Information

Formula
Be5Ni3
Alex-ID
agm005535237
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
69.79
ų
Cell a
3.6357
Å
Cell b
3.6357
Å
Cell c
5.8683
Å
α angle
107.90
°
β angle
107.90
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Ni3
Be
5.00 · 62.5%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-38.8176
eV
Raw total energy
-38.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
3.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_14_spg119

Decomposition

Be5Ni BeNi

Computed at

2023-05-27 22:08:31.245269

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: agm005535237).

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 agm005535237
data_agm005535237
_cell_length_a     3.63566
_cell_length_b     3.63566
_cell_length_c     5.86827
_cell_angle_alpha  107.90379
_cell_angle_beta   107.90379
_cell_angle_gamma  90.43528
_cell_volume       69.78832
_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 0.62454 0.12454 0.24909 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.37546 0.87546 0.75091 1.00000
  Be4 Be 0.12454 0.62454 0.24909 1.00000
  Be5 Be 0.87546 0.37546 0.75091 1.00000
  Ni1 Ni 0.75080 0.75080 0.50160 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.24920 0.24920 0.49840 1.00000
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