NaBi3(SCl3)2
Alexandria ALEXAlex-ID: agm071552544 · Space group: P4_332 (#212)
Basic Information
Formula
NaBi3(SCl3)2
Alex-ID
agm071552544
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,563.73
ų
Cell a
11.6070
Å
Cell b
11.6070
Å
Cell c
11.6070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaBi3(SCl3)2
Na
4.00 · 8.3%
Bi
12.00 · 25.0%
S
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0090
eV/atom
Formation energy
-1.3641
eV/atom
Corrected total energy
-180.4347
eV
Raw total energy
-175.1270
eV
Electronic Structure
Indirect band gap
2.7061
eV
Direct band gap
2.7535
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
NaBiCl4 BiSCl
Computed at
2024-09-10 08:37:20.507931
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: agm071552544).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071552544
data_agm071552544
_cell_length_a 11.60702
_cell_length_b 11.60702
_cell_length_c 11.60702
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1563.73030
_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 0.62500 0.62500 0.62500 1.00000
Na2 Na 0.87500 0.37500 0.12500 1.00000
Na3 Na 0.37500 0.12500 0.87500 1.00000
Na4 Na 0.12500 0.87500 0.37500 1.00000
Bi1 Bi 0.62500 0.11577 0.13423 1.00000
Bi2 Bi 0.87500 0.88423 0.63423 1.00000
Bi3 Bi 0.37500 0.61577 0.36577 1.00000
Bi4 Bi 0.12500 0.38423 0.86577 1.00000
Bi5 Bi 0.13423 0.62500 0.11577 1.00000
Bi6 Bi 0.63423 0.87500 0.88423 1.00000
Bi7 Bi 0.36577 0.37500 0.61577 1.00000
Bi8 Bi 0.86577 0.12500 0.38423 1.00000
Bi9 Bi 0.11577 0.13423 0.62500 1.00000
Bi10 Bi 0.88423 0.63423 0.87500 1.00000
Bi11 Bi 0.61577 0.36577 0.37500 1.00000
Bi12 Bi 0.38423 0.86577 0.12500 1.00000
S1 S 0.86975 0.86975 0.86975 1.00000
S2 S 0.63025 0.13025 0.36975 1.00000
S3 S 0.13025 0.36975 0.63025 1.00000
S4 S 0.36975 0.63025 0.13025 1.00000
S5 S 0.11975 0.61975 0.88025 1.00000
S6 S 0.38025 0.38025 0.38025 1.00000
S7 S 0.61975 0.88025 0.11975 1.00000
S8 S 0.88025 0.11975 0.61975 1.00000
Cl1 Cl 0.11186 0.88089 0.62232 1.00000
Cl2 Cl 0.38814 0.11911 0.12232 1.00000
Cl3 Cl 0.88814 0.38089 0.87768 1.00000
Cl4 Cl 0.61186 0.61911 0.37768 1.00000
Cl5 Cl 0.62232 0.11186 0.88089 1.00000
Cl6 Cl 0.12232 0.38814 0.11911 1.00000
Cl7 Cl 0.87768 0.88814 0.38089 1.00000
Cl8 Cl 0.37768 0.61186 0.61911 1.00000
Cl9 Cl 0.88089 0.62232 0.11186 1.00000
Cl10 Cl 0.11911 0.12232 0.38814 1.00000
Cl11 Cl 0.38089 0.87768 0.88814 1.00000
Cl12 Cl 0.61911 0.37768 0.61186 1.00000
Cl13 Cl 0.13089 0.86186 0.12768 1.00000
Cl14 Cl 0.36911 0.13814 0.62768 1.00000
Cl15 Cl 0.63089 0.63814 0.87232 1.00000
Cl16 Cl 0.86911 0.36186 0.37232 1.00000
Cl17 Cl 0.36186 0.37232 0.86911 1.00000
Cl18 Cl 0.63814 0.87232 0.63089 1.00000
Cl19 Cl 0.13814 0.62768 0.36911 1.00000
Cl20 Cl 0.86186 0.12768 0.13089 1.00000
Cl21 Cl 0.87232 0.63089 0.63814 1.00000
Cl22 Cl 0.37232 0.86911 0.36186 1.00000
Cl23 Cl 0.12768 0.13089 0.86186 1.00000
Cl24 Cl 0.62768 0.36911 0.13814 1.00000
