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U3S5

Alexandria ALEX

Alex-ID: agm005535360 · Space group: C2/m (#12)

Basic Information

Formula
U3S5
Alex-ID
agm005535360
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.37
ų
Cell a
6.4389
Å
Cell b
7.3661
Å
Cell c
8.0046
Å
α angle
84.44
°
β angle
66.28
°
γ angle
76.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3S5
U
6.00 · 37.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.8229
eV/atom
Corrected total energy
-138.1703
eV
Raw total energy
-131.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
32.6655
Total magnetisation
-15.4556
μB

Additional Information

Prototype ID

A3B5_198_spg12

Decomposition

US2 U2S3

Computed at

2023-05-28 02:46:33.136507

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: agm005535360).

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 agm005535360
data_agm005535360
_cell_length_a     6.43894
_cell_length_b     7.36614
_cell_length_c     8.00459
_cell_angle_alpha  84.44193
_cell_angle_beta   66.28404
_cell_angle_gamma  76.06564
_cell_volume       337.36771
_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 0.65439 0.50040 0.19034 1.00000
  U2 U 0.74474 0.00042 0.00973 1.00000
  U3 U 0.06622 0.20164 0.50000 1.00000
  U4 U 0.93290 0.79923 0.50000 1.00000
  U5 U 0.25447 0.00042 0.99027 1.00000
  U6 U 0.34473 0.50040 0.80966 1.00000
  S1 S 0.16408 0.87721 0.71372 1.00000
  S2 S 0.98592 0.30050 0.87693 1.00000
  S3 S 0.26159 0.48338 0.50000 1.00000
  S4 S 0.37779 0.87721 0.28628 1.00000
  S5 S 0.63637 0.70029 0.87691 1.00000
  S6 S 0.36285 0.30050 0.12307 1.00000
  S7 S 0.62139 0.12365 0.71374 1.00000
  S8 S 0.73749 0.51748 0.50000 1.00000
  S9 S 0.01328 0.70029 0.12309 1.00000
  S10 S 0.83512 0.12365 0.28626 1.00000
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