Navigation

HEAS Data Platform · Materials Science Database

NaBi5Se8

Alexandria ALEX

Alex-ID: agm006117701 · Space group: F-43m (#216)

Basic Information

Formula
NaBi5Se8
Alex-ID
agm006117701
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
468.02
ų
Cell a
8.7148
Å
Cell b
8.7148
Å
Cell c
8.7148
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi5Se8
Na
1.00 · 7.1%
Bi
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-54.9543
eV
Raw total energy
-54.9543
eV

Electronic Structure

Indirect band gap
1.3106
eV
Direct band gap
1.4369
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

NaBiSe2 Bi2Se3

Computed at

2023-08-11 04:49:38.726886

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: agm006117701).

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 agm006117701
data_agm006117701
_cell_length_a     8.71482
_cell_length_b     8.71482
_cell_length_c     8.71482
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  59.99999
_cell_volume       468.01545
_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 0.25000 0.25000 0.25000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.62028 0.62028 0.13917 1.00000
  Bi3 Bi 0.62028 0.62028 0.62028 1.00000
  Bi4 Bi 0.13917 0.62028 0.62028 1.00000
  Bi5 Bi 0.62028 0.13917 0.62028 1.00000
  Se1 Se 0.38525 0.84425 0.38525 1.00000
  Se2 Se 0.84425 0.38525 0.38525 1.00000
  Se3 Se 0.38525 0.38525 0.38525 1.00000
  Se4 Se 0.38525 0.38525 0.84425 1.00000
  Se5 Se 0.86764 0.86764 0.39709 1.00000
  Se6 Se 0.39709 0.86764 0.86764 1.00000
  Se7 Se 0.86764 0.86764 0.86764 1.00000
  Se8 Se 0.86764 0.39709 0.86764 1.00000
Get direct link