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BeNiTe

Alexandria ALEX

Alex-ID: agm003045671 · Space group: P1 (#1)

Basic Information

Formula
BeNiTe
Alex-ID
agm003045671
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.33
ų
Cell a
4.1576
Å
Cell b
3.9800
Å
Cell c
6.4530
Å
α angle
100.63
°
β angle
77.31
°
γ angle
103.38
°

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
0.2691
eV/atom
Formation energy
-0.0952
eV/atom
Corrected total energy
-25.8747
eV
Raw total energy
-25.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
3.4004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1401_spg1

Decomposition

BeNi NiTe2 BeTe

Computed at

2015-04-09 18:02:37

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: agm003045671).

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 agm003045671
data_agm003045671
_cell_length_a     4.15757
_cell_length_b     3.97996
_cell_length_c     6.45299
_cell_angle_alpha  100.63341
_cell_angle_beta   77.30867
_cell_angle_gamma  103.38296
_cell_volume       100.32959
_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 0.29388 0.62096 0.73448 1.00000
  Be2 Be 0.99061 0.04748 0.72232 1.00000
  Te1 Te 0.42653 0.22559 0.96136 1.00000
  Te2 Te 0.76632 0.86954 0.36814 1.00000
  Ni1 Ni 0.80901 0.47306 0.62278 1.00000
  Ni2 Ni 0.33631 0.26391 0.40894 1.00000
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