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Cs5(SeI)2

Alexandria ALEX

Alex-ID: agm005564271 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Cs5(SeI)2
Alex-ID
agm005564271
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
902.68
ų
Cell a
9.7041
Å
Cell b
9.7235
Å
Cell c
10.7267
Å
α angle
90.00
°
β angle
63.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(SeI)2
Cs
10.00 · 55.6%
Se
4.00 · 22.2%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-1.2114
eV/atom
Corrected total energy
-50.5320
eV
Raw total energy
-50.5320
eV

Electronic Structure

Indirect band gap
0.5593
eV
Direct band gap
0.6582
eV
DOS at Fermi level
-0.3972
Total magnetisation
1.9838
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

CsSe Cs2Se CsI

Computed at

2023-06-04 13:01:45.321243

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: agm005564271).

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 agm005564271
data_agm005564271
_cell_length_a     9.70408
_cell_length_b     9.72349
_cell_length_c     10.72668
_cell_angle_alpha  90.00000
_cell_angle_beta   63.10647
_cell_angle_gamma  90.00000
_cell_volume       902.67805
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.46340 0.16106 0.74986 1.00000
  Cs4 Cs 0.78674 0.83894 0.74986 1.00000
  Cs5 Cs 0.28674 0.66106 0.74986 1.00000
  Cs6 Cs 0.96340 0.33894 0.74986 1.00000
  Cs7 Cs 0.53660 0.83894 0.25014 1.00000
  Cs8 Cs 0.21326 0.16106 0.25014 1.00000
  Cs9 Cs 0.71326 0.33894 0.25014 1.00000
  Cs10 Cs 0.03660 0.66106 0.25014 1.00000
  Se1 Se 0.12403 0.37611 1.00000 1.00000
  Se2 Se 0.87597 0.62389 0.00000 1.00000
  Se3 Se 0.37597 0.87611 0.00000 1.00000
  Se4 Se 0.62403 0.12389 1.00000 1.00000
  I1 I 0.20334 0.00000 0.59333 1.00000
  I2 I 0.70334 0.50000 0.59333 1.00000
  I3 I 0.79666 0.00000 0.40667 1.00000
  I4 I 0.29666 0.50000 0.40667 1.00000
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