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Cs7TlI8

Alexandria ALEX

Alex-ID: agm050975191 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs7TlI8
Alex-ID
agm050975191
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
927.09
ų
Cell a
10.9485
Å
Cell b
10.9485
Å
Cell c
10.9439
Å
α angle
59.95
°
β angle
120.05
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7TlI8
Cs
7.00 · 43.8%
Tl
1.00 · 6.3%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.4337
eV/atom
Corrected total energy
-43.7020
eV
Raw total energy
-43.7020
eV

Electronic Structure

Indirect band gap
3.8493
eV
Direct band gap
3.8493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

TlI CsI

Computed at

2025-02-27 09:00:06

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: agm050975191).

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 agm050975191
data_agm050975191
_cell_length_a     10.94854
_cell_length_b     10.94854
_cell_length_c     10.94392
_cell_angle_alpha  59.95384
_cell_angle_beta   120.04616
_cell_angle_gamma  119.98393
_cell_volume       927.08548
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Cs5 Cs 0.50000 0.50000 0.50000 1.00000
  Cs6 Cs 0.00000 0.50000 0.50000 1.00000
  Cs7 Cs 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  I1 I 0.73806 0.73806 0.23804 1.00000
  I2 I 0.26194 0.26194 0.23804 1.00000
  I3 I 0.74999 0.25001 0.74983 1.00000
  I4 I 0.73787 0.26213 0.23784 1.00000
  I5 I 0.26213 0.73787 0.76216 1.00000
  I6 I 0.25001 0.74999 0.25017 1.00000
  I7 I 0.73806 0.73806 0.76196 1.00000
  I8 I 0.26194 0.26194 0.76196 1.00000
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