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Cs5Sb2I

Alexandria ALEX

Alex-ID: agm005934643 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Cs5Sb2I
Alex-ID
agm005934643
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
885.39
ų
Cell a
10.0323
Å
Cell b
10.0323
Å
Cell c
11.3009
Å
α angle
116.35
°
β angle
116.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sb2I
Cs
10.00 · 62.5%
Sb
4.00 · 25.0%
I
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.6875
eV/atom
Corrected total energy
-39.1547
eV
Raw total energy
-39.1547
eV

Electronic Structure

Indirect band gap
0.3329
eV
Direct band gap
0.5964
eV
DOS at Fermi level
-0.1770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Cs2Sb CsI

Computed at

2023-09-10 14:48:04

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: agm005934643).

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 agm005934643
data_agm005934643
_cell_length_a     10.03232
_cell_length_b     10.03232
_cell_length_c     11.30088
_cell_angle_alpha  116.35127
_cell_angle_beta   116.35127
_cell_angle_gamma  89.99999
_cell_volume       885.38959
_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 0.54281 0.68355 0.72635 1.00000
  Cs2 Cs 0.81645 0.95719 0.27365 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.18355 0.04281 0.72635 1.00000
  Cs6 Cs 0.68355 0.18355 0.72635 1.00000
  Cs7 Cs 0.04281 0.54281 0.72635 1.00000
  Cs8 Cs 0.31645 0.81645 0.27365 1.00000
  Cs9 Cs 0.95719 0.45719 0.27365 1.00000
  Cs10 Cs 0.45719 0.31645 0.27365 1.00000
  Sb1 Sb 0.10494 0.39506 0.00000 1.00000
  Sb2 Sb 0.60494 0.10494 1.00000 1.00000
  Sb3 Sb 0.39506 0.89506 0.00000 1.00000
  Sb4 Sb 0.89506 0.60494 1.00000 1.00000
  I1 I 0.75000 0.75000 0.50000 1.00000
  I2 I 0.25000 0.25000 0.50000 1.00000
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