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URuS3

Alexandria ALEX

Alex-ID: agm005223904 · Space group: Pnma (#62)

Basic Information

Formula
URuS3
Alex-ID
agm005223904
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
356.73
ų
Cell a
5.9321
Å
Cell b
6.9316
Å
Cell c
8.6755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
URuS3
U
4.00 · 20.0%
Ru
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.3990
eV/atom
Corrected total energy
-159.7661
eV
Raw total energy
-151.8046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
27.1378
Total magnetisation
8.0594
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

U12Ru4S31 RuS2 Ru

Computed at

2023-05-08 14:35:23.328205

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: agm005223904).

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 agm005223904
data_agm005223904
_cell_length_a     5.93212
_cell_length_b     6.93160
_cell_length_c     8.67555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.73075
_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 0.42959 0.87660 0.25000 1.00000
  U2 U 0.07041 0.37660 0.25000 1.00000
  U3 U 0.57041 0.12340 0.75000 1.00000
  U4 U 0.92959 0.62340 0.75000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.00000 1.00000
  S1 S 0.66191 0.55163 0.25000 1.00000
  S2 S 0.83809 0.05163 0.25000 1.00000
  S3 S 0.33809 0.44837 0.75000 1.00000
  S4 S 0.16191 0.94837 0.75000 1.00000
  S5 S 0.65115 0.81822 0.55730 1.00000
  S6 S 0.84885 0.31822 0.94270 1.00000
  S7 S 0.34885 0.18178 0.05730 1.00000
  S8 S 0.15115 0.68178 0.44270 1.00000
  S9 S 0.34885 0.18178 0.44270 1.00000
  S10 S 0.15115 0.68178 0.05730 1.00000
  S11 S 0.65115 0.81822 0.94270 1.00000
  S12 S 0.84885 0.31822 0.55730 1.00000
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