Navigation

HEAS Data Platform · Materials Science Database

TlCoI4

Alexandria ALEX

Alex-ID: agm005757916 · Space group: C222_1 (#20)

Basic Information

Formula
TlCoI4
Alex-ID
agm005757916
Elements
3
Sites
12
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
540.49
ų
Cell a
7.0497
Å
Cell b
7.0497
Å
Cell c
12.0422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCoI4
Tl
2.00 · 16.7%
Co
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-33.9141
eV
Raw total energy
-33.9141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
11.6455
Total magnetisation
8.1127
μB

Additional Information

Prototype ID

ABC4_2887_spg20

Decomposition

CoI3 TlI

Computed at

2023-07-28 03:02:48.282587

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: agm005757916).

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 agm005757916
data_agm005757916
_cell_length_a     7.04970
_cell_length_b     7.04970
_cell_length_c     12.04223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.43047
_cell_volume       540.48921
_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
  Tl1 Tl 0.75656 0.24344 0.75000 1.00000
  Tl2 Tl 0.24344 0.75656 0.25000 1.00000
  Co1 Co 0.56208 0.56208 0.00000 1.00000
  Co2 Co 0.43792 0.43792 0.50000 1.00000
  I1 I 0.22215 0.26424 0.33050 1.00000
  I2 I 0.77785 0.73576 0.83050 1.00000
  I3 I 0.26424 0.22215 0.66950 1.00000
  I4 I 0.80396 0.46239 0.48280 1.00000
  I5 I 0.73576 0.77785 0.16950 1.00000
  I6 I 0.53761 0.19604 0.01720 1.00000
  I7 I 0.46239 0.80396 0.51720 1.00000
  I8 I 0.19604 0.53761 0.98280 1.00000
Get direct link