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Cs2TmInI6

Alexandria ALEX

Alex-ID: agm061494577 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs2TmInI6
Alex-ID
agm061494577
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.42
ų
Cell a
9.1058
Å
Cell b
9.1297
Å
Cell c
8.7771
Å
α angle
58.52
°
β angle
58.45
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TmInI6
Cs
2.00 · 20.0%
Tm
1.00 · 10.0%
In
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.2775
eV/atom
Corrected total energy
-31.0303
eV
Raw total energy
-31.0303
eV

Electronic Structure

Indirect band gap
2.7987
eV
Direct band gap
2.8013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

Cs2TmInI6

Computed at

2025-01-15 00:40:38

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: agm061494577).

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 agm061494577
data_agm061494577
_cell_length_a     9.10581
_cell_length_b     9.12968
_cell_length_c     8.77709
_cell_angle_alpha  58.51599
_cell_angle_beta   58.45010
_cell_angle_gamma  59.89352
_cell_volume       503.41737
_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 0.56200 0.55927 0.31867 1.00000
  Cs2 Cs 0.07164 0.07351 0.78263 1.00000
  Tm1 Tm 0.31598 0.31615 0.05168 1.00000
  In1 In 0.81621 0.81620 0.55161 1.00000
  I1 I 0.54014 0.15383 0.29312 1.00000
  I2 I 0.15430 0.01172 0.30112 1.00000
  I3 I 0.01369 0.53498 0.29962 1.00000
  I4 I 0.47812 0.62012 0.80255 1.00000
  I5 I 0.61804 0.09728 0.80367 1.00000
  I6 I 0.09149 0.47854 0.81053 1.00000
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