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Cs2UCoS5

Alexandria ALEX

Alex-ID: agm005159790 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UCoS5
Alex-ID
agm005159790
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
589.74
ų
Cell a
3.9934
Å
Cell b
10.3433
Å
Cell c
14.5515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UCoS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Co
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-1.3676
eV/atom
Corrected total energy
-106.1410
eV
Raw total energy
-99.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
9.2921
Total magnetisation
2.0146
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Cs2US4 Co3S4 Co9S8

Computed at

2023-01-19 13:53:01.891384

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: agm005159790).

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 agm005159790
data_agm005159790
_cell_length_a     3.99336
_cell_length_b     10.34332
_cell_length_c     14.55151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.13028
_cell_volume       589.73966
_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 0.87739 0.75478 0.83072 1.00000
  Cs2 Cs 0.12982 0.25965 0.69605 1.00000
  Cs3 Cs 0.12261 0.24522 0.33072 1.00000
  Cs4 Cs 0.87018 0.74035 0.19605 1.00000
  U1 U 0.80226 0.60452 0.51956 1.00000
  U2 U 0.19774 0.39548 0.01956 1.00000
  Co1 Co 0.58839 0.17678 0.92389 1.00000
  Co2 Co 0.41161 0.82322 0.42389 1.00000
  S1 S 0.31808 0.63617 0.01184 1.00000
  S2 S 0.69515 0.39030 0.89995 1.00000
  S3 S 0.51789 0.03579 0.81943 1.00000
  S4 S 0.30930 0.61860 0.63834 1.00000
  S5 S 0.92899 0.85798 0.48419 1.00000
  S6 S 0.68192 0.36383 0.51184 1.00000
  S7 S 0.30485 0.60970 0.39995 1.00000
  S8 S 0.48211 0.96421 0.31943 1.00000
  S9 S 0.69070 0.38140 0.13834 1.00000
  S10 S 0.07101 0.14202 0.98419 1.00000
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