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Ni4Bi8Te

Alexandria ALEX

Alex-ID: agm097443750 · Space group: P1 (#1)

Basic Information

Formula
Ni4Bi8Te
Alex-ID
agm097443750
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
340.71
ų
Cell a
3.7300
Å
Cell b
11.1615
Å
Cell c
9.8769
Å
α angle
57.00
°
β angle
95.22
°
γ angle
86.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Bi8Te
Ni
4.00 · 30.8%
Bi
8.00 · 61.5%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-56.7952
eV
Raw total energy
-56.7952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
6.5871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

NiBi2 Bi2Te3 NiBiTe

Computed at

2025-06-17 11:15:45

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: agm097443750).

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 agm097443750
data_agm097443750
_cell_length_a     3.73004
_cell_length_b     11.16150
_cell_length_c     9.87695
_cell_angle_alpha  56.99673
_cell_angle_beta   95.21688
_cell_angle_gamma  86.83507
_cell_volume       340.71367
_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 0.69305 0.85531 0.94535 1.00000
  Ni2 Ni 0.05263 0.47431 0.86889 1.00000
  Ni3 Ni 0.97883 0.48503 0.59901 1.00000
  Ni4 Ni 0.18302 0.92451 0.54172 1.00000
  Bi1 Bi 0.63033 0.36821 0.11547 1.00000
  Bi2 Bi 0.83169 0.71839 0.27342 1.00000
  Bi3 Bi 0.45484 0.65967 0.61596 1.00000
  Bi4 Bi 0.67293 0.04905 0.62033 1.00000
  Bi5 Bi 0.62247 0.01608 0.30255 1.00000
  Bi6 Bi 0.44107 0.42763 0.43258 1.00000
  Bi7 Bi 0.56698 0.30199 0.83169 1.00000
  Bi8 Bi 0.19208 0.72318 0.88543 1.00000
  Te1 Te 0.18009 0.99663 0.96761 1.00000
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