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U2CoSe2S3

Alexandria ALEX

Alex-ID: agm005223511 · Space group: C2/c (#15)

Basic Information

Formula
U2CoSe2S3
Alex-ID
agm005223511
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.06
ų
Cell a
7.9673
Å
Cell b
7.9673
Å
Cell c
7.0741
Å
α angle
82.48
°
β angle
82.48
°
γ angle
46.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CoSe2S3
U
4.00 · 25.0%
Co
2.00 · 12.5%
Se
4.00 · 25.0%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-1.2646
eV/atom
Corrected total energy
-118.3608
eV
Raw total energy
-114.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
25.8431
Total magnetisation
10.0163
μB

Additional Information

Prototype ID

AB2C2D3_75_spg15

Decomposition

US2 USeS CoSe2 Co9S8

Computed at

2023-05-07 10:51:19.274860

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: agm005223511).

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 agm005223511
data_agm005223511
_cell_length_a     7.96730
_cell_length_b     7.96730
_cell_length_c     7.07413
_cell_angle_alpha  82.48238
_cell_angle_beta   82.48238
_cell_angle_gamma  46.43424
_cell_volume       322.06127
_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 0.12304 0.67933 0.58549 1.00000
  U2 U 0.32067 0.87696 0.91451 1.00000
  U3 U 0.87696 0.32067 0.41451 1.00000
  U4 U 0.67933 0.12304 0.08549 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.13557 0.30332 0.69140 1.00000
  Se2 Se 0.69668 0.86443 0.80860 1.00000
  Se3 Se 0.86443 0.69668 0.30860 1.00000
  Se4 Se 0.30332 0.13557 0.19140 1.00000
  S1 S 0.91626 0.08374 0.75000 1.00000
  S2 S 0.08374 0.91626 0.25000 1.00000
  S3 S 0.29082 0.52423 0.92774 1.00000
  S4 S 0.47577 0.70918 0.57226 1.00000
  S5 S 0.70918 0.47577 0.07226 1.00000
  S6 S 0.52423 0.29082 0.42774 1.00000
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