SrU3S8
Alexandria ALEXAlex-ID: agm071499752 · Space group: P4_332 (#212)
Basic Information
Formula
SrU3S8
Alex-ID
agm071499752
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,480.60
ų
Cell a
11.3976
Å
Cell b
11.3976
Å
Cell c
11.3976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrU3S8
Sr
4.00 · 8.3%
U
12.00 · 25.0%
S
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0609
eV/atom
Formation energy
-1.8313
eV/atom
Corrected total energy
-362.1980
eV
Raw total energy
-340.9673
eV
Electronic Structure
Indirect band gap
0.0026
eV
Direct band gap
0.0026
eV
DOS at Fermi level
74.0877
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB3C8_882_spg212
Decomposition
US2 US3 Sr5(US4)3
Computed at
2024-09-10 16:34:12.208549
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: agm071499752).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071499752
data_agm071499752
_cell_length_a 11.39757
_cell_length_b 11.39757
_cell_length_c 11.39757
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1480.59703
_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
Sr1 Sr 0.62500 0.62500 0.62500 1.00000
Sr2 Sr 0.87500 0.37500 0.12500 1.00000
Sr3 Sr 0.37500 0.12500 0.87500 1.00000
Sr4 Sr 0.12500 0.87500 0.37500 1.00000
U1 U 0.12500 0.61565 0.63435 1.00000
U2 U 0.37500 0.38435 0.13435 1.00000
U3 U 0.87500 0.11565 0.86565 1.00000
U4 U 0.62500 0.88435 0.36565 1.00000
U5 U 0.63435 0.12500 0.61565 1.00000
U6 U 0.13435 0.37500 0.38435 1.00000
U7 U 0.86565 0.87500 0.11565 1.00000
U8 U 0.36565 0.62500 0.88435 1.00000
U9 U 0.61565 0.63435 0.12500 1.00000
U10 U 0.38435 0.13435 0.37500 1.00000
U11 U 0.11565 0.86565 0.87500 1.00000
U12 U 0.88435 0.36565 0.62500 1.00000
S1 S 0.36804 0.36804 0.36804 1.00000
S2 S 0.13196 0.63196 0.86804 1.00000
S3 S 0.63196 0.86804 0.13196 1.00000
S4 S 0.86804 0.13196 0.63196 1.00000
S5 S 0.61804 0.11804 0.38196 1.00000
S6 S 0.88196 0.88196 0.88196 1.00000
S7 S 0.11804 0.38196 0.61804 1.00000
S8 S 0.38196 0.61804 0.11804 1.00000
S9 S 0.10767 0.09186 0.86010 1.00000
S10 S 0.39233 0.90814 0.36010 1.00000
S11 S 0.89233 0.59186 0.63990 1.00000
S12 S 0.60767 0.40814 0.13990 1.00000
S13 S 0.86010 0.10767 0.09186 1.00000
S14 S 0.36010 0.39233 0.90814 1.00000
S15 S 0.63990 0.89233 0.59186 1.00000
S16 S 0.13990 0.60767 0.40814 1.00000
S17 S 0.09186 0.86010 0.10767 1.00000
S18 S 0.90814 0.36010 0.39233 1.00000
S19 S 0.59186 0.63990 0.89233 1.00000
S20 S 0.40814 0.13990 0.60767 1.00000
S21 S 0.34186 0.85767 0.88990 1.00000
S22 S 0.15814 0.14233 0.38990 1.00000
S23 S 0.84186 0.64233 0.11010 1.00000
S24 S 0.65814 0.35767 0.61010 1.00000
S25 S 0.35767 0.61010 0.65814 1.00000
S26 S 0.64233 0.11010 0.84186 1.00000
S27 S 0.14233 0.38990 0.15814 1.00000
S28 S 0.85767 0.88990 0.34186 1.00000
S29 S 0.11010 0.84186 0.64233 1.00000
S30 S 0.61010 0.65814 0.35767 1.00000
S31 S 0.88990 0.34186 0.85767 1.00000
S32 S 0.38990 0.15814 0.14233 1.00000
