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CsTlInCl6

Alexandria ALEX

Alex-ID: agm005100010 · Space group: P312 (#149)

Basic Information

Formula
CsTlInCl6
Alex-ID
agm005100010
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
337.90
ų
Cell a
7.1865
Å
Cell b
7.1863
Å
Cell c
7.5554
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlInCl6
Cs
1.00 · 11.1%
Tl
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-1.5744
eV/atom
Corrected total energy
-27.6852
eV
Raw total energy
-27.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
6.5652
Total magnetisation
0.0350
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlCl2 CsInCl4

Computed at

2022-08-12 19:33:54.391901

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: agm005100010).

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 agm005100010
data_agm005100010
_cell_length_a     7.18648
_cell_length_b     7.18628
_cell_length_c     7.55538
_cell_angle_alpha  89.99785
_cell_angle_beta   89.99467
_cell_angle_gamma  59.99668
_cell_volume       337.90333
_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 0.99998 0.00000 0.99997 1.00000
  Tl1 Tl 0.66664 0.66669 0.50000 1.00000
  In1 In 0.33329 0.33332 0.50001 1.00000
  Cl1 Cl 0.03323 0.36017 0.29891 1.00000
  Cl2 Cl 0.36017 0.03327 0.70106 1.00000
  Cl3 Cl 0.60653 0.36021 0.70108 1.00000
  Cl4 Cl 0.03322 0.60657 0.70106 1.00000
  Cl5 Cl 0.36015 0.60658 0.29890 1.00000
  Cl6 Cl 0.60656 0.03324 0.29891 1.00000
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