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Na8BiSb2

Alexandria ALEX

Alex-ID: agm005907862 · Space group: Cm (#8)

Basic Information

Formula
Na8BiSb2
Alex-ID
agm005907862
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
331.80
ų
Cell a
5.3049
Å
Cell b
7.6584
Å
Cell c
9.4024
Å
α angle
114.06
°
β angle
106.34
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8BiSb2
Na
8.00 · 72.7%
Bi
1.00 · 9.1%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.3595
eV/atom
Corrected total energy
-26.6323
eV
Raw total energy
-26.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8801
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Na3Sb NaBi Na3Bi

Computed at

2023-09-27 10:53:33

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: agm005907862).

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 agm005907862
data_agm005907862
_cell_length_a     5.30493
_cell_length_b     7.65840
_cell_length_c     9.40242
_cell_angle_alpha  114.06168
_cell_angle_beta   106.34051
_cell_angle_gamma  90.03314
_cell_volume       331.80303
_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 0.64023 0.22814 0.90925 1.00000
  Na2 Na 0.96712 0.02630 0.57536 1.00000
  Na3 Na 0.30075 0.36022 0.24290 1.00000
  Na4 Na 0.74052 0.94511 0.11844 1.00000
  Na5 Na 0.33078 0.86330 0.30453 1.00000
  Na6 Na 0.93558 0.46729 0.51350 1.00000
  Na7 Na 0.15161 0.52154 0.90910 1.00000
  Na8 Na 0.53102 0.73611 0.69914 1.00000
  Bi1 Bi 0.13672 0.95272 0.90913 1.00000
  Sb1 Sb 0.79562 0.61247 0.23499 1.00000
  Sb2 Sb 0.47004 0.28682 0.58365 1.00000
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