NaBi3(TeI3)2
Alexandria ALEXAlex-ID: agm071361556 · Space group: P4_332 (#212)
Basic Information
Formula
NaBi3(TeI3)2
Alex-ID
agm071361556
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,088.91
ų
Cell a
12.7832
Å
Cell b
12.7832
Å
Cell c
12.7832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaBi3(TeI3)2
Na
4.00 · 8.3%
Bi
12.00 · 25.0%
Te
8.00 · 16.7%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5504
eV/atom
Corrected total energy
-140.6020
eV
Raw total energy
-140.6020
eV
Electronic Structure
Indirect band gap
2.0836
eV
Direct band gap
2.1254
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
NaBi3(TeI3)2
Computed at
2024-09-10 09:07:37.564349
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: agm071361556).
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 agm071361556
data_agm071361556
_cell_length_a 12.78321
_cell_length_b 12.78321
_cell_length_c 12.78321
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2088.91091
_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 0.11152 0.13848 1.00000
Bi2 Bi 0.87500 0.88848 0.63848 1.00000
Bi3 Bi 0.37500 0.61152 0.36152 1.00000
Bi4 Bi 0.12500 0.38848 0.86152 1.00000
Bi5 Bi 0.13848 0.62500 0.11152 1.00000
Bi6 Bi 0.63848 0.87500 0.88848 1.00000
Bi7 Bi 0.36152 0.37500 0.61152 1.00000
Bi8 Bi 0.86152 0.12500 0.38848 1.00000
Bi9 Bi 0.11152 0.13848 0.62500 1.00000
Bi10 Bi 0.88848 0.63848 0.87500 1.00000
Bi11 Bi 0.61152 0.36152 0.37500 1.00000
Bi12 Bi 0.38848 0.86152 0.12500 1.00000
Te1 Te 0.87788 0.87788 0.87788 1.00000
Te2 Te 0.62212 0.12212 0.37788 1.00000
Te3 Te 0.12212 0.37788 0.62212 1.00000
Te4 Te 0.37788 0.62212 0.12212 1.00000
Te5 Te 0.12788 0.62788 0.87212 1.00000
Te6 Te 0.37212 0.37212 0.37212 1.00000
Te7 Te 0.62788 0.87212 0.12788 1.00000
Te8 Te 0.87212 0.12788 0.62788 1.00000
I1 I 0.11906 0.87977 0.63074 1.00000
I2 I 0.38094 0.12023 0.13074 1.00000
I3 I 0.88094 0.37977 0.86926 1.00000
I4 I 0.61906 0.62023 0.36926 1.00000
I5 I 0.63074 0.11906 0.87977 1.00000
I6 I 0.13074 0.38094 0.12023 1.00000
I7 I 0.86926 0.88094 0.37977 1.00000
I8 I 0.36926 0.61906 0.62023 1.00000
I9 I 0.87977 0.63074 0.11906 1.00000
I10 I 0.12023 0.13074 0.38094 1.00000
I11 I 0.37977 0.86926 0.88094 1.00000
I12 I 0.62023 0.36926 0.61906 1.00000
I13 I 0.12977 0.86906 0.11926 1.00000
I14 I 0.37023 0.13094 0.61926 1.00000
I15 I 0.62977 0.63094 0.88074 1.00000
I16 I 0.87023 0.36906 0.38074 1.00000
I17 I 0.36906 0.38074 0.87023 1.00000
I18 I 0.63094 0.88074 0.62977 1.00000
I19 I 0.13094 0.61926 0.37023 1.00000
I20 I 0.86906 0.11926 0.12977 1.00000
I21 I 0.88074 0.62977 0.63094 1.00000
I22 I 0.38074 0.87023 0.36906 1.00000
I23 I 0.11926 0.12977 0.86906 1.00000
I24 I 0.61926 0.37023 0.13094 1.00000
