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TlAsI4

Alexandria ALEX

Alex-ID: agm003736652 · Space group: C2/c (#15)

Basic Information

Formula
TlAsI4
Alex-ID
agm003736652
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
566.17
ų
Cell a
8.3076
Å
Cell b
7.6947
Å
Cell c
10.3864
Å
α angle
105.45
°
β angle
107.67
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsI4
Tl
2.00 · 16.7%
As
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.3105
eV/atom
Corrected total energy
-30.1587
eV
Raw total energy
-30.1587
eV

Electronic Structure

Indirect band gap
1.5468
eV
Direct band gap
1.6636
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

AsI3 TlI

Computed at

2022-04-18 07:18:06.011111

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: agm003736652).

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 agm003736652
data_agm003736652
_cell_length_a     8.30765
_cell_length_b     7.69474
_cell_length_c     10.38644
_cell_angle_alpha  105.45026
_cell_angle_beta   107.67284
_cell_angle_gamma  105.07589
_cell_volume       566.17345
_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 0.42869 0.67869 0.35739 1.00000
  Tl2 Tl 0.57131 0.32131 0.64261 1.00000
  As1 As 0.07653 0.82653 0.65306 1.00000
  As2 As 0.92347 0.17347 0.34694 1.00000
  I1 I 0.01951 0.27600 0.14724 1.00000
  I2 I 0.62773 0.87125 0.14724 1.00000
  I3 I 0.26903 0.55976 0.61424 1.00000
  I4 I 0.73097 0.44024 0.38576 1.00000
  I5 I 0.15479 0.94552 0.38576 1.00000
  I6 I 0.37227 0.12875 0.85276 1.00000
  I7 I 0.84521 0.05448 0.61424 1.00000
  I8 I 0.98049 0.72400 0.85276 1.00000
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