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Cs6Se2I

Alexandria ALEX

Alex-ID: agm005809303 · Space group: C2/m (#12)

Basic Information

Formula
Cs6Se2I
Alex-ID
agm005809303
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
506.82
ų
Cell a
7.4301
Å
Cell b
7.4301
Å
Cell c
9.5467
Å
α angle
94.38
°
β angle
94.38
°
γ angle
104.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Se2I
Cs
6.00 · 66.7%
Se
2.00 · 22.2%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.9619
eV/atom
Corrected total energy
-22.3271
eV
Raw total energy
-22.3271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2906
eV
DOS at Fermi level
2.7027
Total magnetisation
0.6144
μB

Additional Information

Prototype ID

AB2C6_2935_spg12

Decomposition

Cs2Se Cs CsI

Computed at

2023-07-09 12:34:08.081515

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: agm005809303).

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 agm005809303
data_agm005809303
_cell_length_a     7.43005
_cell_length_b     7.43005
_cell_length_c     9.54668
_cell_angle_alpha  94.38153
_cell_angle_beta   94.38153
_cell_angle_gamma  104.25923
_cell_volume       506.82311
_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 0.98563 0.08313 0.77846 1.00000
  Cs2 Cs 0.41687 0.51437 0.22154 1.00000
  Cs3 Cs 0.01437 0.91687 0.22154 1.00000
  Cs4 Cs 0.58313 0.48563 0.77846 1.00000
  Cs5 Cs 0.26241 0.76241 0.58636 1.00000
  Cs6 Cs 0.73759 0.23759 0.41364 1.00000
  Se1 Se 0.24896 0.25104 0.50000 1.00000
  Se2 Se 0.75104 0.74896 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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