Navigation

HEAS Data Platform · Materials Science Database

TlCuAsI6

Alexandria ALEX

Alex-ID: agm005098151 · Space group: P1 (#1)

Basic Information

Formula
TlCuAsI6
Alex-ID
agm005098151
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.22
ų
Cell a
7.9530
Å
Cell b
7.3116
Å
Cell c
7.6050
Å
α angle
86.00
°
β angle
82.78
°
γ angle
56.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuAsI6
Tl
1.00 · 11.1%
Cu
1.00 · 11.1%
As
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-22.2621
eV
Raw total energy
-22.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2460
eV
DOS at Fermi level
3.6607
Total magnetisation
0.7617
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

Cu3I4 I TlI AsI3

Computed at

2022-12-14 23:40:32.665753

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: agm005098151).

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 agm005098151
data_agm005098151
_cell_length_a     7.95296
_cell_length_b     7.31155
_cell_length_c     7.60498
_cell_angle_alpha  86.00331
_cell_angle_beta   82.77547
_cell_angle_gamma  56.82972
_cell_volume       367.21890
_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 0.02705 0.96878 0.01533 1.00000
  Cu1 Cu 0.29597 0.33439 0.46120 1.00000
  As1 As 0.67130 0.64829 0.51766 1.00000
  I1 I 0.00650 0.35663 0.26567 1.00000
  I2 I 0.36810 0.03546 0.72137 1.00000
  I3 I 0.65234 0.37252 0.76803 1.00000
  I4 I 0.98434 0.64914 0.67339 1.00000
  I5 I 0.39247 0.61937 0.32153 1.00000
  I6 I 0.60169 0.01546 0.25573 1.00000
Get direct link