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Tl2InCl

Alexandria ALEX

Alex-ID: agm003979892 · Space group: Immm (#71)

Basic Information

Formula
Tl2InCl
Alex-ID
agm003979892
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.04
ų
Cell a
6.4798
Å
Cell b
6.4798
Å
Cell c
6.4798
Å
α angle
142.56
°
β angle
132.79
°
γ angle
61.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InCl
Tl
2.00 · 50.0%
Cl
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
-0.4227
eV/atom
Corrected total energy
-10.4469
eV
Raw total energy
-10.4469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
2.0920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

Tl6In In TlCl

Computed at

2023-03-10 02:11:37

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: agm003979892).

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 agm003979892
data_agm003979892
_cell_length_a     6.47977
_cell_length_b     6.47977
_cell_length_c     6.47977
_cell_angle_alpha  142.55678
_cell_angle_beta   132.79196
_cell_angle_gamma  61.75162
_cell_volume       120.04447
_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 0.98025 0.98025 0.00000 1.00000
  Tl2 Tl 0.51975 0.51975 1.00000 1.00000
  Cl1 Cl 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
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