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Cs3ThI6

Alexandria ALEX

Alex-ID: agm064590232 · Space group: R-3 (#148)

Basic Information

Formula
Cs3ThI6
Alex-ID
agm064590232
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,254.24
ų
Cell a
10.7908
Å
Cell b
10.7908
Å
Cell c
10.7908
Å
α angle
91.96
°
β angle
91.96
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3ThI6
Cs
6.00 · 30.0%
Th
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-1.3269
eV/atom
Corrected total energy
-65.1234
eV
Raw total energy
-65.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0424
Total magnetisation
2.0527
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

CsThI4 CsI

Computed at

2024-11-01 23:33:19.489489

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: agm064590232).

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 agm064590232
data_agm064590232
_cell_length_a     10.79085
_cell_length_b     10.79085
_cell_length_c     10.79085
_cell_angle_alpha  91.96489
_cell_angle_beta   91.96489
_cell_angle_gamma  91.96489
_cell_volume       1254.24284
_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 0.07959 0.57656 0.25527 1.00000
  Cs2 Cs 0.25527 0.07959 0.57656 1.00000
  Cs3 Cs 0.42344 0.74473 0.92041 1.00000
  Cs4 Cs 0.57656 0.25527 0.07959 1.00000
  Cs5 Cs 0.74473 0.92041 0.42344 1.00000
  Cs6 Cs 0.92041 0.42344 0.74473 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  I1 I 0.05748 0.72200 0.92552 1.00000
  I2 I 0.07448 0.94252 0.27800 1.00000
  I3 I 0.21845 0.43246 0.55044 1.00000
  I4 I 0.27800 0.07448 0.94252 1.00000
  I5 I 0.43246 0.55044 0.21845 1.00000
  I6 I 0.44956 0.78155 0.56754 1.00000
  I7 I 0.55044 0.21845 0.43246 1.00000
  I8 I 0.56754 0.44956 0.78155 1.00000
  I9 I 0.72200 0.92552 0.05748 1.00000
  I10 I 0.78155 0.56754 0.44956 1.00000
  I11 I 0.92552 0.05748 0.72200 1.00000
  I12 I 0.94252 0.27800 0.07448 1.00000
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