UNi3(BiS3)2
Alexandria ALEXAlex-ID: agm071363519 · Space group: P4_332 (#212)
Basic Information
Formula
UNi3(BiS3)2
Alex-ID
agm071363519
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
967.88
ų
Cell a
9.8918
Å
Cell b
9.8918
Å
Cell c
9.8918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UNi3(BiS3)2
U
4.00 · 8.3%
Ni
12.00 · 25.0%
Bi
8.00 · 16.7%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0505
eV/atom
Formation energy
-0.8970
eV/atom
Corrected total energy
-287.7241
eV
Raw total energy
-271.8010
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
23.4502
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
U8NiS17 Ni3S2 Ni3(BiS)2 Bi2S3
Computed at
2024-09-10 16:59:37.084101
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: agm071363519).
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 agm071363519
data_agm071363519
_cell_length_a 9.89176
_cell_length_b 9.89176
_cell_length_c 9.89176
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 967.87694
_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
U1 U 0.62500 0.62500 0.62500 1.00000
U2 U 0.87500 0.37500 0.12500 1.00000
U3 U 0.37500 0.12500 0.87500 1.00000
U4 U 0.12500 0.87500 0.37500 1.00000
Ni1 Ni 0.62500 0.14619 0.10381 1.00000
Ni2 Ni 0.87500 0.85381 0.60381 1.00000
Ni3 Ni 0.37500 0.64619 0.39619 1.00000
Ni4 Ni 0.12500 0.35381 0.89619 1.00000
Ni5 Ni 0.10381 0.62500 0.14619 1.00000
Ni6 Ni 0.60381 0.87500 0.85381 1.00000
Ni7 Ni 0.39619 0.37500 0.64619 1.00000
Ni8 Ni 0.89619 0.12500 0.35381 1.00000
Ni9 Ni 0.14619 0.10381 0.62500 1.00000
Ni10 Ni 0.85381 0.60381 0.87500 1.00000
Ni11 Ni 0.64619 0.39619 0.37500 1.00000
Ni12 Ni 0.35381 0.89619 0.12500 1.00000
Bi1 Bi 0.87898 0.87898 0.87898 1.00000
Bi2 Bi 0.62102 0.12102 0.37898 1.00000
Bi3 Bi 0.12102 0.37898 0.62102 1.00000
Bi4 Bi 0.37898 0.62102 0.12102 1.00000
Bi5 Bi 0.12898 0.62898 0.87102 1.00000
Bi6 Bi 0.37102 0.37102 0.37102 1.00000
Bi7 Bi 0.62898 0.87102 0.12898 1.00000
Bi8 Bi 0.87102 0.12898 0.62898 1.00000
S1 S 0.85099 0.11429 0.12196 1.00000
S2 S 0.64901 0.88571 0.62196 1.00000
S3 S 0.14901 0.61429 0.37804 1.00000
S4 S 0.35099 0.38571 0.87804 1.00000
S5 S 0.12196 0.85099 0.11429 1.00000
S6 S 0.62196 0.64901 0.88571 1.00000
S7 S 0.37804 0.14901 0.61429 1.00000
S8 S 0.87804 0.35099 0.38571 1.00000
S9 S 0.11429 0.12196 0.85099 1.00000
S10 S 0.88571 0.62196 0.64901 1.00000
S11 S 0.61429 0.37804 0.14901 1.00000
S12 S 0.38571 0.87804 0.35099 1.00000
S13 S 0.36429 0.60099 0.62804 1.00000
S14 S 0.13571 0.39901 0.12804 1.00000
S15 S 0.86429 0.89901 0.37196 1.00000
S16 S 0.63571 0.10099 0.87196 1.00000
S17 S 0.10099 0.87196 0.63571 1.00000
S18 S 0.89901 0.37196 0.86429 1.00000
S19 S 0.39901 0.12804 0.13571 1.00000
S20 S 0.60099 0.62804 0.36429 1.00000
S21 S 0.37196 0.86429 0.89901 1.00000
S22 S 0.87196 0.63571 0.10099 1.00000
S23 S 0.62804 0.36429 0.60099 1.00000
S24 S 0.12804 0.13571 0.39901 1.00000
