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Na4Bi2Sb

Alexandria ALEX

Alex-ID: agm006038995 · Space group: P-1 (#2)

Basic Information

Formula
Na4Bi2Sb
Alex-ID
agm006038995
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
426.07
ų
Cell a
6.1120
Å
Cell b
8.0263
Å
Cell c
9.8659
Å
α angle
77.75
°
β angle
73.05
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Bi2Sb
Na
8.00 · 57.1%
Bi
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-38.3262
eV
Raw total energy
-38.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
4.7012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1031_spg12

Decomposition

Na3Sb NaBi NaSb

Computed at

2023-10-13 21:04:06

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: agm006038995).

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 agm006038995
data_agm006038995
_cell_length_a     6.11200
_cell_length_b     8.02635
_cell_length_c     9.86594
_cell_angle_alpha  77.74557
_cell_angle_beta   73.04751
_cell_angle_gamma  67.90022
_cell_volume       426.06716
_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 0.78136 0.11222 0.88440 1.00000
  Na2 Na 0.79168 0.63564 0.36475 1.00000
  Na3 Na 0.30235 0.11701 0.86976 1.00000
  Na4 Na 0.82276 0.16365 0.25707 1.00000
  Na5 Na 0.32085 0.66789 0.76785 1.00000
  Na6 Na 0.26799 0.63523 0.38086 1.00000
  Na7 Na 0.74827 0.58766 0.99232 1.00000
  Na8 Na 0.25070 0.08021 0.48312 1.00000
  Bi1 Bi 0.97708 0.43149 0.67692 1.00000
  Bi2 Bi 0.59352 0.31830 0.57280 1.00000
  Bi3 Bi 0.28607 0.37531 0.12489 1.00000
  Bi4 Bi 0.78522 0.87483 0.62514 1.00000
  Sb1 Sb 0.46198 0.93508 0.16948 1.00000
  Sb2 Sb 0.11018 0.81549 0.08064 1.00000
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