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Co3Cu2PtSe8

Alexandria ALEX

Alex-ID: agm040301030 · Space group: R-3m (#166)

Basic Information

Formula
Co3Cu2PtSe8
Alex-ID
agm040301030
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.13
ų
Cell a
7.2706
Å
Cell b
7.2706
Å
Cell c
7.2706
Å
α angle
58.61
°
β angle
58.61
°
γ angle
58.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cu2PtSe8
Co
3.00 · 21.4%
Cu
2.00 · 14.3%
Pt
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-67.8373
eV
Raw total energy
-67.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Co2CuSe4 Cu PtSe2

Computed at

2025-01-20 15:38:16

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: agm040301030).

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 agm040301030
data_agm040301030
_cell_length_a     7.27061
_cell_length_b     7.27061
_cell_length_c     7.27061
_cell_angle_alpha  58.61049
_cell_angle_beta   58.61049
_cell_angle_gamma  58.61049
_cell_volume       263.13426
_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 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.87125 0.87125 0.87125 1.00000
  Cu2 Cu 0.12875 0.12875 0.12875 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.73662 0.73662 0.73662 1.00000
  Se2 Se 0.74579 0.28561 0.74579 1.00000
  Se3 Se 0.74579 0.74579 0.28561 1.00000
  Se4 Se 0.28561 0.74579 0.74579 1.00000
  Se5 Se 0.26338 0.26338 0.26338 1.00000
  Se6 Se 0.25421 0.71439 0.25421 1.00000
  Se7 Se 0.25421 0.25421 0.71439 1.00000
  Se8 Se 0.71439 0.25421 0.25421 1.00000
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