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BeNiTe

Alexandria ALEX

Alex-ID: agm003045693 · Space group: Pnma (#62)

Basic Information

Formula
BeNiTe
Alex-ID
agm003045693
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
206.71
ų
Cell a
7.4629
Å
Cell b
3.8005
Å
Cell c
7.2883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiTe
Ni
4.00 · 33.3%
Te
4.00 · 33.3%
Be
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3688
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-50.5532
eV
Raw total energy
-50.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
5.1221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1350_spg62

Decomposition

BeNi NiTe2 BeTe

Computed at

2015-08-03 15:04:35

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: agm003045693).

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 agm003045693
data_agm003045693
_cell_length_a     7.46291
_cell_length_b     3.80045
_cell_length_c     7.28826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.71298
_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 0.17811 0.25000 0.37543 1.00000
  Ni2 Ni 0.32189 0.75000 0.87543 1.00000
  Ni3 Ni 0.82189 0.75000 0.62457 1.00000
  Ni4 Ni 0.67811 0.25000 0.12457 1.00000
  Te1 Te 0.85679 0.25000 0.84368 1.00000
  Te2 Te 0.64321 0.75000 0.34368 1.00000
  Te3 Te 0.14321 0.75000 0.15632 1.00000
  Te4 Te 0.35679 0.25000 0.65632 1.00000
  Be1 Be 0.89940 0.25000 0.47316 1.00000
  Be2 Be 0.60060 0.75000 0.97316 1.00000
  Be3 Be 0.10060 0.75000 0.52684 1.00000
  Be4 Be 0.39940 0.25000 0.02684 1.00000
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