Navigation

HEAS Data Platform · Materials Science Database

Tl3As2I7

Alexandria ALEX

Alex-ID: agm101273662 · Space group: P1 (#1)

Basic Information

Formula
Tl3As2I7
Alex-ID
agm101273662
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
565.97
ų
Cell a
9.3309
Å
Cell b
8.4615
Å
Cell c
11.3506
Å
α angle
60.37
°
β angle
60.45
°
γ angle
48.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3As2I7
Tl
3.00 · 25.0%
As
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-31.6628
eV
Raw total energy
-31.6628
eV

Electronic Structure

Indirect band gap
1.8556
eV
Direct band gap
2.0013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1124_spg1

Decomposition

AsI3 As TlI

Computed at

2025-05-18 13:45:56

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: agm101273662).

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 agm101273662
data_agm101273662
_cell_length_a     9.33091
_cell_length_b     8.46152
_cell_length_c     11.35056
_cell_angle_alpha  60.36616
_cell_angle_beta   60.45065
_cell_angle_gamma  48.72448
_cell_volume       565.96716
_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 0.28745 0.78062 0.89671 1.00000
  Tl2 Tl 0.58484 0.02643 0.23214 1.00000
  Tl3 Tl 0.81124 0.27795 0.55490 1.00000
  As1 As 0.86518 0.46461 0.06504 1.00000
  As2 As 0.24170 0.27643 0.98424 1.00000
  I1 I 0.44120 0.79615 0.55843 1.00000
  I2 I 0.02754 0.50050 0.23188 1.00000
  I3 I 0.35650 0.87472 0.15473 1.00000
  I4 I 0.76455 0.18365 0.32519 1.00000
  I5 I 0.94339 0.77823 0.84191 1.00000
  I6 I 0.80637 0.35250 0.91300 1.00000
  I7 I 0.37004 0.18820 0.74182 1.00000
Get direct link