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Nb4BiTe8

Alexandria ALEX

Alex-ID: agm006088040 · Space group: R-3m (#166)

Basic Information

Formula
Nb4BiTe8
Alex-ID
agm006088040
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.66
ų
Cell a
7.3591
Å
Cell b
7.3564
Å
Cell c
9.6640
Å
α angle
89.80
°
β angle
112.62
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4BiTe8
Nb
4.00 · 30.8%
Bi
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.3030
eV/atom
Corrected total energy
-73.2319
eV
Raw total energy
-73.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

Bi NbTe2

Computed at

2023-09-03 09:22:09.365761

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: agm006088040).

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 agm006088040
data_agm006088040
_cell_length_a     7.35915
_cell_length_b     7.35638
_cell_length_c     9.66405
_cell_angle_alpha  89.79833
_cell_angle_beta   112.61530
_cell_angle_gamma  119.95258
_cell_volume       406.66340
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 1.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.47645 0.73726 0.21370 1.00000
  Te2 Te 0.52355 0.26274 0.78630 1.00000
  Te3 Te 0.47979 0.23900 0.21400 1.00000
  Te4 Te 0.02512 0.26592 0.78613 1.00000
  Te5 Te 0.52021 0.76100 0.78600 1.00000
  Te6 Te 0.02493 0.76098 0.78595 1.00000
  Te7 Te 0.97507 0.23902 0.21405 1.00000
  Te8 Te 0.97488 0.73408 0.21387 1.00000
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