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BeNiTe

Alexandria ALEX

Alex-ID: agm003045669 · Space group: C2 (#5)

Basic Information

Formula
BeNiTe
Alex-ID
agm003045669
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
93.09
ų
Cell a
4.1180
Å
Cell b
4.1178
Å
Cell c
6.0906
Å
α angle
71.85
°
β angle
71.85
°
γ angle
81.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiTe
Be
2.00 · 33.3%
Te
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-25.8151
eV
Raw total energy
-25.8151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
2.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_532_spg69

Decomposition

BeNi NiTe2 BeTe

Computed at

2015-04-09 17:47:26

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: agm003045669).

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 agm003045669
data_agm003045669
_cell_length_a     4.11804
_cell_length_b     4.11783
_cell_length_c     6.09059
_cell_angle_alpha  71.85226
_cell_angle_beta   71.85412
_cell_angle_gamma  81.23456
_cell_volume       93.08628
_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 0.64359 0.53402 0.43684 1.00000
  Be2 Be 0.48882 0.37899 0.83607 1.00000
  Te1 Te 0.94498 0.73607 0.94916 1.00000
  Te2 Te 0.28672 0.07779 0.32345 1.00000
  Ni1 Ni 0.05096 0.36116 0.66232 1.00000
  Ni2 Ni 0.66167 0.97183 0.61019 1.00000
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