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Cs2Sr(TlI3)2

Alexandria ALEX

Alex-ID: agm075656743 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sr(TlI3)2
Alex-ID
agm075656743
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
597.99
ų
Cell a
8.7204
Å
Cell b
8.7204
Å
Cell c
9.3796
Å
α angle
80.62
°
β angle
99.38
°
γ angle
62.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(TlI3)2
Cs
2.00 · 18.2%
Sr
1.00 · 9.1%
Tl
2.00 · 18.2%
I
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.2705
eV/atom
Corrected total energy
-31.4113
eV
Raw total energy
-31.4113
eV

Electronic Structure

Indirect band gap
3.3367
eV
Direct band gap
3.3518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs4SrI6 CsSrI3 Sr(Tl3I4)2

Computed at

2025-01-10 05:19:02

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: agm075656743).

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 agm075656743
data_agm075656743
_cell_length_a     8.72040
_cell_length_b     8.72040
_cell_length_c     9.37956
_cell_angle_alpha  80.61521
_cell_angle_beta   99.38479
_cell_angle_gamma  62.09319
_cell_volume       597.99031
_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 0.82298 0.82298 0.00000 1.00000
  Cs2 Cs 0.17702 0.17702 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.66357 0.66357 0.50000 1.00000
  Tl2 Tl 0.33643 0.33643 0.50000 1.00000
  I1 I 0.61552 0.06589 0.28977 1.00000
  I2 I 0.38448 0.93411 0.71023 1.00000
  I3 I 0.06589 0.61552 0.71023 1.00000
  I4 I 0.93411 0.38448 0.28977 1.00000
  I5 I 0.77168 0.22832 0.71529 1.00000
  I6 I 0.22832 0.77168 0.28471 1.00000
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