Navigation

HEAS Data Platform · Materials Science Database

Cs2TlI2

Alexandria ALEX

Alex-ID: agm005506602 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2TlI2
Alex-ID
agm005506602
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
513.46
ų
Cell a
9.9879
Å
Cell b
9.9879
Å
Cell c
5.1471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlI2
Cs
4.00 · 40.0%
Tl
2.00 · 20.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-0.9991
eV/atom
Corrected total energy
-24.3496
eV
Raw total energy
-24.3496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tl CsI

Computed at

2023-03-20 06:21:28.377869

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: agm005506602).

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 agm005506602
data_agm005506602
_cell_length_a     9.98788
_cell_length_b     9.98788
_cell_length_c     5.14710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.46307
_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 0.65073 0.15073 0.50000 1.00000
  Cs2 Cs 0.84927 0.65073 0.50000 1.00000
  Cs3 Cs 0.34927 0.84927 0.50000 1.00000
  Cs4 Cs 0.15073 0.34927 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  I1 I 0.84499 0.34499 0.00000 1.00000
  I2 I 0.65501 0.84499 0.00000 1.00000
  I3 I 0.15501 0.65501 0.00000 1.00000
  I4 I 0.34499 0.15501 0.00000 1.00000
Get direct link