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Ni2BiTe3

Alexandria ALEX

Alex-ID: agm005698164 · Space group: R-3m (#166)

Basic Information

Formula
Ni2BiTe3
Alex-ID
agm005698164
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.48
ų
Cell a
7.5878
Å
Cell b
7.5878
Å
Cell c
7.4176
Å
α angle
59.24
°
β angle
59.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2BiTe3
Ni
4.00 · 33.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-51.6313
eV
Raw total energy
-51.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.7231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Ni3Te4 Ni3Te2 Bi2Te3

Computed at

2023-08-23 06:43:00.224904

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: agm005698164).

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 agm005698164
data_agm005698164
_cell_length_a     7.58777
_cell_length_b     7.58777
_cell_length_c     7.41764
_cell_angle_alpha  59.24190
_cell_angle_beta   59.24185
_cell_angle_gamma  60.00213
_cell_volume       298.47832
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.24401 0.24401 0.26798 1.00000
  Bi2 Bi 0.75599 0.75599 0.73202 1.00000
  Te1 Te 0.26224 0.75826 0.22124 1.00000
  Te2 Te 0.24174 0.73776 0.77876 1.00000
  Te3 Te 0.75826 0.26224 0.22124 1.00000
  Te4 Te 0.75826 0.75826 0.22124 1.00000
  Te5 Te 0.73776 0.24174 0.77876 1.00000
  Te6 Te 0.24174 0.24174 0.77876 1.00000
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