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BeNiTe

Alexandria ALEX

Alex-ID: agm003045666 · Space group: Amm2 (#38)

Basic Information

Formula
BeNiTe
Alex-ID
agm003045666
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
108.14
ų
Cell a
3.7509
Å
Cell b
3.8391
Å
Cell c
7.7509
Å
α angle
104.33
°
β angle
89.99
°
γ angle
90.01
°

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
0.2134
eV/atom
Formation energy
-0.1509
eV/atom
Corrected total energy
-26.2092
eV
Raw total energy
-26.2092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.4158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_361_spg63

Decomposition

BeNi NiTe2 BeTe

Computed at

2015-04-09 17:56:49

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: agm003045666).

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 agm003045666
data_agm003045666
_cell_length_a     3.75086
_cell_length_b     3.83915
_cell_length_c     7.75092
_cell_angle_alpha  104.32677
_cell_angle_beta   89.99157
_cell_angle_gamma  90.00747
_cell_volume       108.14296
_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 0.09628 0.96750 0.55091 1.00000
  Be2 Be 0.59586 0.46941 0.55542 1.00000
  Te1 Te 0.09608 0.16206 0.94056 1.00000
  Te2 Te 0.59634 0.85964 0.33561 1.00000
  Ni1 Ni 0.09604 0.55609 0.72841 1.00000
  Ni2 Ni 0.59613 0.04517 0.70712 1.00000
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