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CoPS

Alexandria ALEX

Alex-ID: agm005654009 · Space group: Fdd2 (#43)

Basic Information

Formula
CoPS
Alex-ID
agm005654009
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
162.95
ų
Cell a
5.5657
Å
Cell b
5.5657
Å
Cell c
6.4135
Å
α angle
109.08
°
β angle
109.08
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPS
Co
4.00 · 33.3%
P
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-74.4905
eV
Raw total energy
-71.8366
eV

Electronic Structure

Indirect band gap
0.1143
eV
Direct band gap
0.1143
eV
DOS at Fermi level
0.9984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_497_spg43

Decomposition

CoPS

Computed at

2023-06-18 06:18:59.946712

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: agm005654009).

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 agm005654009
data_agm005654009
_cell_length_a     5.56572
_cell_length_b     5.56572
_cell_length_c     6.41347
_cell_angle_alpha  109.07681
_cell_angle_beta   109.07680
_cell_angle_gamma  104.28616
_cell_volume       162.95228
_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
  Co1 Co 0.95560 0.96222 0.49210 1.00000
  Co2 Co 0.21350 0.72012 0.00790 1.00000
  Co3 Co 0.47012 0.46350 0.50790 1.00000
  Co4 Co 0.71222 0.20560 0.99210 1.00000
  P1 P 0.12383 0.42892 0.62561 1.00000
  P2 P 0.17892 0.37383 0.12561 1.00000
  P3 P 0.24822 0.05331 0.87439 1.00000
  P4 P 0.80331 0.49822 0.37439 1.00000
  S1 S 0.66661 0.87954 0.12129 1.00000
  S2 S 0.29532 0.00824 0.37871 1.00000
  S3 S 0.62954 0.91661 0.62129 1.00000
  S4 S 0.75824 0.54532 0.87871 1.00000
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