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Be2InNi

Alexandria ALEX

Alex-ID: agm002798366 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2InNi
Alex-ID
agm002798366
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
121.04
ų
Cell a
4.0168
Å
Cell b
4.0168
Å
Cell c
8.0213
Å
α angle
75.50
°
β angle
75.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2InNi
Ni
2.00 · 25.0%
Be
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6276
eV/atom
Formation energy
0.3557
eV/atom
Corrected total energy
-29.1662
eV
Raw total energy
-29.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be5Ni In BeNi

Computed at

2016-03-17 04:06:23

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: agm002798366).

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 agm002798366
data_agm002798366
_cell_length_a     4.01682
_cell_length_b     4.01682
_cell_length_c     8.02134
_cell_angle_alpha  75.49980
_cell_angle_beta   75.49980
_cell_angle_gamma  90.00000
_cell_volume       121.03769
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.37505 0.12500 0.25000 1.00000
  Be2 Be 0.37495 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.62495 0.75000 1.00000
  Be4 Be 0.87500 0.62505 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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