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Cs2TlIn2I7

Alexandria ALEX

Alex-ID: agm004593652 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TlIn2I7
Alex-ID
agm004593652
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
585.19
ų
Cell a
6.0880
Å
Cell b
6.0880
Å
Cell c
16.3587
Å
α angle
79.34
°
β angle
79.34
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlIn2I7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
In
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.8271
eV/atom
Corrected total energy
-30.3946
eV
Raw total energy
-30.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2482
eV
DOS at Fermi level
2.7101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsInI4 TlI CsI InI

Computed at

2022-06-25 12:56:37.093642

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: agm004593652).

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 agm004593652
data_agm004593652
_cell_length_a     6.08802
_cell_length_b     6.08802
_cell_length_c     16.35868
_cell_angle_alpha  79.33530
_cell_angle_beta   79.33530
_cell_angle_gamma  89.97426
_cell_volume       585.19361
_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 0.82281 0.82281 0.35888 1.00000
  Cs2 Cs 0.17719 0.17719 0.64112 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.59864 0.59864 0.80050 1.00000
  In2 In 0.40136 0.40136 0.19950 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.30396 0.30396 0.39507 1.00000
  I3 I 0.69604 0.69604 0.60493 1.00000
  I4 I 0.90707 0.40737 0.18786 1.00000
  I5 I 0.40737 0.90707 0.18786 1.00000
  I6 I 0.59263 0.09293 0.81214 1.00000
  I7 I 0.09293 0.59263 0.81214 1.00000
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