Navigation

HEAS Data Platform · Materials Science Database

Cs5(SeI6)2

Alexandria ALEX

Alex-ID: agm005647446 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(SeI6)2
Alex-ID
agm005647446
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,109.73
ų
Cell a
9.6682
Å
Cell b
10.6593
Å
Cell c
17.8226
Å
α angle
138.53
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(SeI6)2
Cs
5.00 · 26.3%
Se
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.7154
eV/atom
Corrected total energy
-43.4573
eV
Raw total energy
-43.4573
eV

Electronic Structure

Indirect band gap
0.1968
eV
Direct band gap
0.4132
eV
DOS at Fermi level
1.8490
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

A2B5C12_517_spg12

Decomposition

CsI3 Se CsI

Computed at

2023-06-27 15:19:21.875787

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: agm005647446).

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 agm005647446
data_agm005647446
_cell_length_a     9.66819
_cell_length_b     10.65934
_cell_length_c     17.82265
_cell_angle_alpha  138.52629
_cell_angle_beta   105.73773
_cell_angle_gamma  89.99995
_cell_volume       1109.73468
_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 0.73566 0.75663 0.47131 1.00000
  Cs2 Cs 0.74427 0.18846 0.48854 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.25573 0.81154 0.51146 1.00000
  Cs5 Cs 0.26434 0.24337 0.52869 1.00000
  Se1 Se 0.38378 0.00000 0.00000 1.00000
  Se2 Se 0.61622 1.00000 1.00000 1.00000
  I1 I 0.14782 0.23369 0.29563 1.00000
  I2 I 0.84648 0.24380 0.30474 1.00000
  I3 I 0.45826 0.24380 0.30474 1.00000
  I4 I 0.91245 0.75449 0.29034 1.00000
  I5 I 0.37789 0.75449 0.29034 1.00000
  I6 I 0.55772 0.36810 0.11543 1.00000
  I7 I 0.44228 0.63190 0.88457 1.00000
  I8 I 0.08755 0.24551 0.70966 1.00000
  I9 I 0.62211 0.24551 0.70966 1.00000
  I10 I 0.15352 0.75620 0.69526 1.00000
  I11 I 0.54174 0.75620 0.69526 1.00000
  I12 I 0.85218 0.76631 0.70437 1.00000
Get direct link