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K2CoPS4

Alexandria ALEX

Alex-ID: agm004770177 · Space group: Fddd (#70)

Basic Information

Formula
K2CoPS4
Alex-ID
agm004770177
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
446.20
ų
Cell a
6.2870
Å
Cell b
7.7077
Å
Cell c
10.5634
Å
α angle
83.03
°
β angle
72.69
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoPS4
K
4.00 · 25.0%
Co
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
-0.8752
eV/atom
Corrected total energy
-76.4995
eV
Raw total energy
-71.1918
eV

Electronic Structure

Indirect band gap
0.0875
eV
Direct band gap
0.0875
eV
DOS at Fermi level
4.5017
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Co9S8 K2PS3 Co3S4

Computed at

2022-07-19 09:23:45.003642

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: agm004770177).

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 agm004770177
data_agm004770177
_cell_length_a     6.28696
_cell_length_b     7.70774
_cell_length_c     10.56336
_cell_angle_alpha  83.02914
_cell_angle_beta   72.68749
_cell_angle_gamma  65.93116
_cell_volume       446.20330
_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 0.16430 1.00000 0.67139 1.00000
  K2 K 0.83570 0.00000 0.32861 1.00000
  K3 K 0.58570 0.50000 0.82861 1.00000
  K4 K 0.91430 0.50000 0.17139 1.00000
  Co1 Co 0.75000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.31740 0.80952 0.06161 1.00000
  S2 S 0.18853 0.19048 0.93839 1.00000
  S3 S 0.87308 0.80952 0.93839 1.00000
  S4 S 0.62099 0.19048 0.06161 1.00000
  S5 S 0.43260 0.69048 0.43839 1.00000
  S6 S 0.56147 0.30952 0.56161 1.00000
  S7 S 0.87692 0.69048 0.56161 1.00000
  S8 S 0.12901 0.30952 0.43839 1.00000
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