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U5CS5

Alexandria ALEX

Alex-ID: agm003673367 · Space group: C2/m (#12)

Basic Information

Formula
U5CS5
Alex-ID
agm003673367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.47
ų
Cell a
5.3879
Å
Cell b
6.6390
Å
Cell c
7.5450
Å
α angle
107.15
°
β angle
90.00
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5CS5
U
5.00 · 45.5%
C
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-1.4172
eV/atom
Corrected total energy
-101.8910
eV
Raw total energy
-98.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
23.7943
Total magnetisation
11.6250
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

C US

Computed at

2022-04-09 10:58:03.037782

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: agm003673367).

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 agm003673367
data_agm003673367
_cell_length_a     5.38787
_cell_length_b     6.63898
_cell_length_c     7.54496
_cell_angle_alpha  107.15157
_cell_angle_beta   90.00000
_cell_angle_gamma  113.93974
_cell_volume       233.47296
_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 0.84540 0.69080 0.15232 1.00000
  U2 U 0.84472 0.68944 0.69247 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.15528 0.31056 0.30753 1.00000
  U5 U 0.15460 0.30920 0.84768 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  S1 S 0.67769 0.35538 0.33693 1.00000
  S2 S 0.65917 0.31835 0.81912 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.34083 0.68165 0.18088 1.00000
  S5 S 0.32231 0.64462 0.66307 1.00000
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