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CsSrI3

Alexandria ALEX

Alex-ID: agm003147802 · Space group: R-3 (#148)

Basic Information

Formula
CsSrI3
Alex-ID
agm003147802
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
565.27
ų
Cell a
9.9212
Å
Cell b
8.7524
Å
Cell c
8.7566
Å
α angle
120.28
°
β angle
116.15
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrI3
Cs
2.00 · 20.0%
Sr
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.6494
eV/atom
Corrected total energy
-30.8865
eV
Raw total energy
-30.8865
eV

Electronic Structure

Indirect band gap
4.0617
eV
Direct band gap
4.0930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

CsSrI3

Computed at

2016-04-29 16:25:07

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: agm003147802).

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 agm003147802
data_agm003147802
_cell_length_a     9.92124
_cell_length_b     8.75240
_cell_length_c     8.75661
_cell_angle_alpha  120.28413
_cell_angle_beta   116.15059
_cell_angle_gamma  89.84432
_cell_volume       565.26716
_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 0.01360 0.17188 0.62795 1.00000
  Cs2 Cs 0.17534 0.89185 0.06669 1.00000
  Sr1 Sr 0.60751 0.36972 0.02211 1.00000
  Sr2 Sr 0.58122 0.69340 0.67204 1.00000
  I1 I 0.82279 0.50755 0.50841 1.00000
  I2 I 0.36554 0.96584 0.80343 1.00000
  I3 I 0.82314 0.09724 0.89060 1.00000
  I4 I 0.82402 0.71579 0.09808 1.00000
  I5 I 0.36467 0.34721 0.59592 1.00000
  I6 I 0.36634 0.55638 0.18594 1.00000
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