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K2UCoS5

Alexandria ALEX

Alex-ID: agm005159803 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UCoS5
Alex-ID
agm005159803
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
496.03
ų
Cell a
3.9472
Å
Cell b
9.6007
Å
Cell c
13.3752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UCoS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Co
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.3655
eV/atom
Corrected total energy
-107.0867
eV
Raw total energy
-100.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
9.7237
Total magnetisation
2.1326
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

K2US4 KUS3 K3US4 Co3S4

Computed at

2023-01-19 13:52:52.887529

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: agm005159803).

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 agm005159803
data_agm005159803
_cell_length_a     3.94716
_cell_length_b     9.60070
_cell_length_c     13.37515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86264
_cell_volume       496.03249
_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
  K1 K 0.88195 0.76390 0.83987 1.00000
  K2 K 0.12502 0.25003 0.69381 1.00000
  K3 K 0.11805 0.23610 0.33987 1.00000
  K4 K 0.87498 0.74997 0.19381 1.00000
  U1 U 0.80039 0.60077 0.52541 1.00000
  U2 U 0.19961 0.39923 0.02541 1.00000
  Co1 Co 0.58283 0.16565 0.91754 1.00000
  Co2 Co 0.41717 0.83435 0.41754 1.00000
  S1 S 0.33009 0.66019 0.01699 1.00000
  S2 S 0.69812 0.39623 0.89418 1.00000
  S3 S 0.51183 0.02366 0.79721 1.00000
  S4 S 0.30911 0.61822 0.65525 1.00000
  S5 S 0.93736 0.87472 0.48371 1.00000
  S6 S 0.66991 0.33981 0.51699 1.00000
  S7 S 0.30188 0.60377 0.39418 1.00000
  S8 S 0.48817 0.97634 0.29721 1.00000
  S9 S 0.69089 0.38178 0.15525 1.00000
  S10 S 0.06264 0.12528 0.98371 1.00000
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