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Na6Bi2S

Alexandria ALEX

Alex-ID: agm005779036 · Space group: I4/mmm (#139)

Basic Information

Formula
Na6Bi2S
Alex-ID
agm005779036
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
544.92
ų
Cell a
7.3506
Å
Cell b
7.3494
Å
Cell c
10.0870
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Bi2S
Na
12.00 · 66.7%
Bi
4.00 · 22.2%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-47.3161
eV
Raw total energy
-45.9892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.2391
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

NaBi Na3Bi Na2S

Computed at

2023-07-08 19:39:34.126956

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: agm005779036).

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 agm005779036
data_agm005779036
_cell_length_a     7.35057
_cell_length_b     7.34939
_cell_length_c     10.08702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.10002
_cell_angle_gamma  90.00000
_cell_volume       544.92209
_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 0.99689 0.99992 0.24480 1.00000
  Na2 Na 0.74677 0.75571 0.50196 1.00000
  Na3 Na 0.74422 0.75335 0.99756 1.00000
  Na4 Na 0.75578 0.25335 0.50244 1.00000
  Na5 Na 0.75323 0.25571 0.99804 1.00000
  Na6 Na 0.50311 0.49992 0.25520 1.00000
  Na7 Na 0.00311 0.00008 0.75520 1.00000
  Na8 Na 0.25323 0.24429 0.49804 1.00000
  Na9 Na 0.25578 0.24665 0.00244 1.00000
  Na10 Na 0.24422 0.74665 0.49756 1.00000
  Na11 Na 0.24677 0.74429 0.00196 1.00000
  Na12 Na 0.49689 0.50008 0.74480 1.00000
  Bi1 Bi 0.00034 0.50033 0.75007 1.00000
  Bi2 Bi 0.49966 0.00033 0.74993 1.00000
  Bi3 Bi 0.50034 0.99967 0.25007 1.00000
  Bi4 Bi 0.99966 0.49967 0.24993 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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