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Nb2BiTe3

Alexandria ALEX

Alex-ID: agm005692001 · Space group: C2/m (#12)

Basic Information

Formula
Nb2BiTe3
Alex-ID
agm005692001
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.31
ų
Cell a
4.8320
Å
Cell b
8.5211
Å
Cell c
11.0601
Å
α angle
49.83
°
β angle
77.38
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2BiTe3
Nb
4.00 · 33.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4510
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-66.2055
eV
Raw total energy
-66.2055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
10.9504
Total magnetisation
6.2091
μB

Additional Information

Prototype ID

AB2C3_1099_spg12

Decomposition

Nb3Te4 Bi NbTe2

Computed at

2023-08-23 00:26:42.844539

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: agm005692001).

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 agm005692001
data_agm005692001
_cell_length_a     4.83202
_cell_length_b     8.52113
_cell_length_c     11.06011
_cell_angle_alpha  49.83004
_cell_angle_beta   77.38236
_cell_angle_gamma  73.52891
_cell_volume       333.30767
_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
  Nb1 Nb 0.87138 0.36985 0.88739 1.00000
  Nb2 Nb 0.12862 0.63015 0.11261 1.00000
  Nb3 Nb 0.63405 0.09335 0.63855 1.00000
  Nb4 Nb 0.36595 0.90665 0.36145 1.00000
  Bi1 Bi 0.44142 0.44273 0.67443 1.00000
  Bi2 Bi 0.55858 0.55727 0.32557 1.00000
  Te1 Te 0.05903 0.07198 0.80995 1.00000
  Te2 Te 0.94097 0.92802 0.19005 1.00000
  Te3 Te 0.68511 0.68173 0.94806 1.00000
  Te4 Te 0.31489 0.31827 0.05194 1.00000
  Te5 Te 0.81451 0.79960 0.57138 1.00000
  Te6 Te 0.18549 0.20040 0.42862 1.00000
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