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Cs3Ce2CuSe6

Alexandria ALEX

Alex-ID: agm004635573 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ce2CuSe6
Alex-ID
agm004635573
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.50
ų
Cell a
7.7444
Å
Cell b
7.7444
Å
Cell c
8.5171
Å
α angle
97.10
°
β angle
97.10
°
γ angle
124.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce2CuSe6
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-1.2539
eV/atom
Corrected total energy
-54.5873
eV
Raw total energy
-54.5873
eV

Electronic Structure

Indirect band gap
0.3107
eV
Direct band gap
0.3211
eV
DOS at Fermi level
1.4035
Total magnetisation
0.2372
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs2CeSe3 CsCeCuSe3

Computed at

2022-06-27 05:00:04.555578

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: agm004635573).

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 agm004635573
data_agm004635573
_cell_length_a     7.74440
_cell_length_b     7.74440
_cell_length_c     8.51711
_cell_angle_alpha  97.09587
_cell_angle_beta   97.09587
_cell_angle_gamma  124.75931
_cell_volume       404.49513
_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
  Cs1 Cs 0.14936 0.85064 0.50000 1.00000
  Cs2 Cs 0.85064 0.14936 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33467 0.66533 0.00000 1.00000
  Ce2 Ce 0.66533 0.33467 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94224 0.56397 0.80007 1.00000
  Se2 Se 0.75490 0.75490 0.14817 1.00000
  Se3 Se 0.05776 0.43603 0.19993 1.00000
  Se4 Se 0.56397 0.94224 0.80007 1.00000
  Se5 Se 0.24510 0.24510 0.85183 1.00000
  Se6 Se 0.43603 0.05776 0.19993 1.00000
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