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BeNiTe

Alexandria ALEX

Alex-ID: agm003045668 · Space group: Cm (#8)

Basic Information

Formula
BeNiTe
Alex-ID
agm003045668
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.55
ų
Cell a
3.9768
Å
Cell b
4.0265
Å
Cell c
7.1543
Å
α angle
91.96
°
β angle
90.02
°
γ angle
60.41
°

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
0.3115
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-25.6204
eV
Raw total energy
-25.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
0.8993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1486_spg8

Decomposition

BeNi NiTe2 BeTe

Computed at

2015-04-09 17:52:29

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: agm003045668).

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 agm003045668
data_agm003045668
_cell_length_a     3.97679
_cell_length_b     4.02653
_cell_length_c     7.15435
_cell_angle_alpha  91.95949
_cell_angle_beta   90.02189
_cell_angle_gamma  60.41224
_cell_volume       99.54541
_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 0.46649 0.99558 0.53619 1.00000
  Be2 Be 0.86611 0.19878 0.96573 1.00000
  Te1 Te 0.19353 0.54331 0.86253 1.00000
  Te2 Te 0.81967 0.28883 0.30980 1.00000
  Ni1 Ni 0.78157 0.36689 0.65714 1.00000
  Ni2 Ni 0.13133 0.66647 0.48664 1.00000
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