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Cs3Ce2ZnSe6

Alexandria ALEX

Alex-ID: agm004636620 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ce2ZnSe6
Alex-ID
agm004636620
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.08
ų
Cell a
7.4323
Å
Cell b
7.4323
Å
Cell c
8.6920
Å
α angle
98.27
°
β angle
98.27
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce2ZnSe6
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Zn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-1.3355
eV/atom
Corrected total energy
-52.6853
eV
Raw total energy
-52.6853
eV

Electronic Structure

Indirect band gap
0.0127
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.0665
Total magnetisation
1.0209
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cs2Zn3Se4 Cs2(CeSe2)3 Cs2CeSe3 Cs2ZnSe2

Computed at

2022-06-30 23:56:22.792130

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: agm004636620).

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 agm004636620
data_agm004636620
_cell_length_a     7.43225
_cell_length_b     7.43225
_cell_length_c     8.69196
_cell_angle_alpha  98.27320
_cell_angle_beta   98.27320
_cell_angle_gamma  119.80894
_cell_volume       399.08183
_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 0.16727 0.83273 0.50000 1.00000
  Cs2 Cs 0.83273 0.16727 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33349 0.66651 0.00000 1.00000
  Ce2 Ce 0.66651 0.33349 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93929 0.61779 0.81884 1.00000
  Se2 Se 0.73604 0.73604 0.18369 1.00000
  Se3 Se 0.06071 0.38221 0.18116 1.00000
  Se4 Se 0.61779 0.93929 0.81884 1.00000
  Se5 Se 0.26396 0.26396 0.81631 1.00000
  Se6 Se 0.38221 0.06071 0.18116 1.00000
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