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U(CuS2)2

Alexandria ALEX

Alex-ID: agm003449873 · Space group: Imma (#74)

Basic Information

Formula
U(CuS2)2
Alex-ID
agm003449873
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
268.57
ų
Cell a
7.8888
Å
Cell b
7.0887
Å
Cell c
7.0887
Å
α angle
63.75
°
β angle
56.19
°
γ angle
56.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CuS2)2
U
2.00 · 14.3%
Cu
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-1.0469
eV/atom
Corrected total energy
-86.8918
eV
Raw total energy
-81.5841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.2910
Total magnetisation
0.7001
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

CuS U3(CuS4)2

Computed at

2022-03-01 04:48:14.475256

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: agm003449873).

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 agm003449873
data_agm003449873
_cell_length_a     7.88878
_cell_length_b     7.08872
_cell_length_c     7.08872
_cell_angle_alpha  63.74661
_cell_angle_beta   56.19063
_cell_angle_gamma  56.19063
_cell_volume       268.57066
_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 0.00000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.07266 0.17734 0.67734 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.92734 0.82266 0.32266 1.00000
  S1 S 0.22524 0.29115 0.25837 1.00000
  S2 S 0.22524 0.75837 0.79115 1.00000
  S3 S 0.31157 0.22491 0.72491 1.00000
  S4 S 0.73861 0.22491 0.72491 1.00000
  S5 S 0.26139 0.77509 0.27509 1.00000
  S6 S 0.77476 0.24163 0.20885 1.00000
  S7 S 0.68843 0.77509 0.27509 1.00000
  S8 S 0.77476 0.70885 0.74163 1.00000
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