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U3S5

Alexandria ALEX

Alex-ID: agm005279593 · Space group: I4/mcm (#140)

Basic Information

Formula
U3S5
Alex-ID
agm005279593
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
325.10
ų
Cell a
7.9524
Å
Cell b
7.9524
Å
Cell c
7.9524
Å
α angle
98.16
°
β angle
98.16
°
γ angle
135.75
°

Composition

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

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-1.7447
eV/atom
Corrected total energy
-136.9188
eV
Raw total energy
-130.2842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9825
Total magnetisation
15.5362
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

US2 U2S3

Computed at

2023-05-07 11:18:58.955724

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: agm005279593).

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 agm005279593
data_agm005279593
_cell_length_a     7.95242
_cell_length_b     7.95242
_cell_length_c     7.95242
_cell_angle_alpha  98.15590
_cell_angle_beta   98.15590
_cell_angle_gamma  135.74704
_cell_volume       325.10422
_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 0.34365 0.84365 0.18729 1.00000
  U2 U 0.65635 0.15635 0.81271 1.00000
  U3 U 0.15635 0.34365 0.50000 1.00000
  U4 U 0.84365 0.65635 0.50000 1.00000
  U5 U 0.25000 0.25000 0.00000 1.00000
  U6 U 0.75000 0.75000 0.00000 1.00000
  S1 S 0.78576 0.91906 0.70483 1.00000
  S2 S 0.21424 0.08094 0.29517 1.00000
  S3 S 0.71424 0.41906 0.13330 1.00000
  S4 S 0.28576 0.58094 0.86670 1.00000
  S5 S 0.91906 0.21424 0.13330 1.00000
  S6 S 0.08094 0.78576 0.86670 1.00000
  S7 S 0.41906 0.28576 0.70483 1.00000
  S8 S 0.58094 0.71424 0.29517 1.00000
  S9 S 0.75000 0.25000 0.50000 1.00000
  S10 S 0.25000 0.75000 0.50000 1.00000
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