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Cu3Pd3Se8

Alexandria ALEX

Alex-ID: agm005696590 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Pd3Se8
Alex-ID
agm005696590
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.09
ų
Cell a
7.3685
Å
Cell b
7.3685
Å
Cell c
7.3685
Å
α angle
61.13
°
β angle
61.13
°
γ angle
61.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pd3Se8
Cu
3.00 · 21.4%
Pd
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-58.6304
eV
Raw total energy
-58.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8239
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Cu3Se2 PdSe2

Computed at

2023-06-29 09:30:26.343178

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: agm005696590).

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 agm005696590
data_agm005696590
_cell_length_a     7.36845
_cell_length_b     7.36845
_cell_length_c     7.36845
_cell_angle_alpha  61.13101
_cell_angle_beta   61.13101
_cell_angle_gamma  61.13101
_cell_volume       290.08776
_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 0.38136 0.38136 0.38136 1.00000
  Cu2 Cu 0.61864 0.61864 0.61864 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75720 0.75720 0.75720 1.00000
  Se2 Se 0.22346 0.76037 0.76037 1.00000
  Se3 Se 0.76037 0.22346 0.76037 1.00000
  Se4 Se 0.76037 0.76037 0.22346 1.00000
  Se5 Se 0.24280 0.24280 0.24280 1.00000
  Se6 Se 0.77654 0.23963 0.23963 1.00000
  Se7 Se 0.23963 0.77654 0.23963 1.00000
  Se8 Se 0.23963 0.23963 0.77654 1.00000
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