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Na8Bi4Te

Alexandria ALEX

Alex-ID: agm097514263 · Space group: P1 (#1)

Basic Information

Formula
Na8Bi4Te
Alex-ID
agm097514263
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.65
ų
Cell a
5.6360
Å
Cell b
9.0986
Å
Cell c
9.8568
Å
α angle
58.52
°
β angle
75.34
°
γ angle
76.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Bi4Te
Na
8.00 · 61.5%
Bi
4.00 · 30.8%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-34.4872
eV
Raw total energy
-34.4872
eV

Electronic Structure

Indirect band gap
0.1167
eV
Direct band gap
0.1170
eV
DOS at Fermi level
1.7386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_637_spg8

Decomposition

Na3Bi Na2Te NaBi

Computed at

2025-06-17 00:39:24

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: agm097514263).

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 agm097514263
data_agm097514263
_cell_length_a     5.63600
_cell_length_b     9.09864
_cell_length_c     9.85683
_cell_angle_alpha  58.51928
_cell_angle_beta   75.34338
_cell_angle_gamma  76.29135
_cell_volume       413.65386
_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
  Na1 Na 0.38213 0.54201 0.64609 1.00000
  Na2 Na 0.81869 0.87430 0.65663 1.00000
  Na3 Na 0.41073 0.23778 0.51259 1.00000
  Na4 Na 0.97630 0.00266 0.19970 1.00000
  Na5 Na 0.94435 0.25076 0.77827 1.00000
  Na6 Na 0.25837 0.70686 0.97362 1.00000
  Na7 Na 0.43324 0.26699 0.05354 1.00000
  Na8 Na 0.57063 0.73776 0.20335 1.00000
  Bi1 Bi 0.02837 0.57732 0.39755 1.00000
  Bi2 Bi 0.88557 0.48074 0.96567 1.00000
  Bi3 Bi 0.37023 0.96619 0.41843 1.00000
  Bi4 Bi 0.93885 0.29511 0.32849 1.00000
  Te1 Te 0.48255 0.06151 0.86607 1.00000
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