Navigation

HEAS Data Platform · Materials Science Database

UCrS3

Alexandria ALEX

Alex-ID: agm005248923 · Space group: Pnma (#62)

Basic Information

Formula
UCrS3
Alex-ID
agm005248923
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
381.21
ų
Cell a
6.1095
Å
Cell b
7.0507
Å
Cell c
8.8496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCrS3
U
4.00 · 20.0%
Cr
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.4787
eV/atom
Corrected total energy
-162.7498
eV
Raw total energy
-154.7883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
27.3545
Total magnetisation
23.6415
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

U(Cr3S4)2 U8CrS17

Computed at

2023-05-08 14:29:31.157260

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: agm005248923).

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 agm005248923
data_agm005248923
_cell_length_a     6.10951
_cell_length_b     7.05072
_cell_length_c     8.84957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.20770
_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 0.94325 0.38117 0.25000 1.00000
  U2 U 0.44325 0.11883 0.75000 1.00000
  U3 U 0.55675 0.88117 0.25000 1.00000
  U4 U 0.05675 0.61883 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33434 0.82038 0.94222 1.00000
  S2 S 0.16566 0.32038 0.94222 1.00000
  S3 S 0.66566 0.17962 0.05778 1.00000
  S4 S 0.33434 0.82038 0.55778 1.00000
  S5 S 0.14553 0.04164 0.25000 1.00000
  S6 S 0.64553 0.45836 0.75000 1.00000
  S7 S 0.35447 0.54164 0.25000 1.00000
  S8 S 0.85447 0.95836 0.75000 1.00000
  S9 S 0.16566 0.32038 0.55778 1.00000
  S10 S 0.66566 0.17962 0.44222 1.00000
  S11 S 0.83434 0.67962 0.05778 1.00000
  S12 S 0.83434 0.67962 0.44222 1.00000
Get direct link