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Cs3(ZnSe2)2

Alexandria ALEX

Alex-ID: agm005645038 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(ZnSe2)2
Alex-ID
agm005645038
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
696.03
ų
Cell a
6.8770
Å
Cell b
10.3999
Å
Cell c
10.3998
Å
α angle
69.65
°
β angle
92.91
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(ZnSe2)2
Cs
6.00 · 33.3%
Zn
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.8881
eV/atom
Corrected total energy
-54.1626
eV
Raw total energy
-54.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
2.8122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_291_spg15

Decomposition

Cs2Se3 Cs2Zn3Se4 Cs2ZnSe2

Computed at

2023-06-29 08:19:42.222250

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: agm005645038).

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 agm005645038
data_agm005645038
_cell_length_a     6.87696
_cell_length_b     10.39987
_cell_length_c     10.39985
_cell_angle_alpha  69.65003
_cell_angle_beta   92.90867
_cell_angle_gamma  92.90876
_cell_volume       696.03498
_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 0.95965 0.97024 0.72207 1.00000
  Cs2 Cs 0.54035 0.27793 0.02976 1.00000
  Cs3 Cs 0.04035 0.02976 0.27793 1.00000
  Cs4 Cs 0.45965 0.72207 0.97024 1.00000
  Cs5 Cs 0.25000 0.36705 0.63295 1.00000
  Cs6 Cs 0.75000 0.63295 0.36705 1.00000
  Zn1 Zn 0.46055 0.84569 0.58065 1.00000
  Zn2 Zn 0.03945 0.41935 0.15431 1.00000
  Zn3 Zn 0.53945 0.15431 0.41935 1.00000
  Zn4 Zn 0.96055 0.58065 0.84569 1.00000
  Se1 Se 0.46757 0.04167 0.66600 1.00000
  Se2 Se 0.03243 0.33400 0.95833 1.00000
  Se3 Se 0.53243 0.95833 0.33400 1.00000
  Se4 Se 0.96757 0.66600 0.04167 1.00000
  Se5 Se 0.13740 0.69628 0.62970 1.00000
  Se6 Se 0.36260 0.37029 0.30372 1.00000
  Se7 Se 0.86260 0.30372 0.37030 1.00000
  Se8 Se 0.63740 0.62971 0.69628 1.00000
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