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CsUCoS3

Alexandria ALEX

Alex-ID: agm005026344 · Space group: P2_1/m (#11)

Basic Information

Formula
CsUCoS3
Alex-ID
agm005026344
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.49
ų
Cell a
3.8645
Å
Cell b
9.4812
Å
Cell c
9.5651
Å
α angle
114.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsUCoS3
Cs
2.00 · 16.7%
U
2.00 · 16.7%
Co
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.4591
eV/atom
Corrected total energy
-80.8107
eV
Raw total energy
-76.8299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.7991
Total magnetisation
5.5979
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsUCoS3

Computed at

2022-07-07 08:02:30.243893

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: agm005026344).

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 agm005026344
data_agm005026344
_cell_length_a     3.86447
_cell_length_b     9.48120
_cell_length_c     9.56511
_cell_angle_alpha  114.27126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.48634
_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
  Cs1 Cs 0.25000 0.21156 0.25001 1.00000
  Cs2 Cs 0.75000 0.78844 0.74999 1.00000
  U1 U 0.25000 0.68060 0.16120 1.00000
  U2 U 0.75000 0.31940 0.83880 1.00000
  Co1 Co 0.25000 0.08125 0.59282 1.00000
  Co2 Co 0.75000 0.91875 0.40718 1.00000
  S1 S 0.75000 0.86967 0.15191 1.00000
  S2 S 0.25000 0.13033 0.84809 1.00000
  S3 S 0.25000 0.82619 0.46170 1.00000
  S4 S 0.75000 0.17381 0.53830 1.00000
  S5 S 0.75000 0.47329 0.15209 1.00000
  S6 S 0.25000 0.52671 0.84791 1.00000
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