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Cu(PtSe2)2

Alexandria ALEX

Alex-ID: agm044994925 · Space group: Fd-3m (#227)

Basic Information

Formula
Cu(PtSe2)2
Alex-ID
agm044994925
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
297.37
ų
Cell a
7.4921
Å
Cell b
7.4921
Å
Cell c
7.4921
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PtSe2)2
Cu
2.00 · 14.3%
Pt
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-64.4812
eV
Raw total energy
-64.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2606_spg43

Decomposition

PtSe2 Cu

Computed at

2025-02-25 03:07:28

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: agm044994925).

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 agm044994925
data_agm044994925
_cell_length_a     7.49211
_cell_length_b     7.49211
_cell_length_c     7.49211
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       297.37031
_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
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.62500 0.12500 0.12500 1.00000
  Pt2 Pt 0.12500 0.12500 0.62500 1.00000
  Pt3 Pt 0.12500 0.12500 0.12500 1.00000
  Pt4 Pt 0.12500 0.62500 0.12500 1.00000
  Se1 Se 0.90329 0.36557 0.36557 1.00000
  Se2 Se 0.34671 0.88443 0.88443 1.00000
  Se3 Se 0.88443 0.88443 0.88443 1.00000
  Se4 Se 0.36557 0.90329 0.36557 1.00000
  Se5 Se 0.36557 0.36557 0.90329 1.00000
  Se6 Se 0.88443 0.34671 0.88443 1.00000
  Se7 Se 0.36557 0.36557 0.36557 1.00000
  Se8 Se 0.88443 0.88443 0.34671 1.00000
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