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TlIn2ClF2

Alexandria ALEX

Alex-ID: agm004746641 · Space group: P2_1/m (#11)

Basic Information

Formula
TlIn2ClF2
Alex-ID
agm004746641
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
351.57
ų
Cell a
6.5853
Å
Cell b
7.1220
Å
Cell c
9.5293
Å
α angle
128.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn2ClF2
Tl
2.00 · 16.7%
In
4.00 · 33.3%
Cl
2.00 · 16.7%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-1.6123
eV/atom
Corrected total energy
-43.3490
eV
Raw total energy
-43.3490
eV

Electronic Structure

Indirect band gap
1.1209
eV
Direct band gap
1.3974
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_385_spg11

Decomposition

InF2 TlCl In

Computed at

2022-07-11 23:00:26.571266

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: agm004746641).

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 agm004746641
data_agm004746641
_cell_length_a     6.58531
_cell_length_b     7.12200
_cell_length_c     9.52928
_cell_angle_alpha  128.12724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.57271
_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 0.75000 0.35913 0.76472 1.00000
  Tl2 Tl 0.25000 0.64087 0.23528 1.00000
  In1 In 0.50623 0.20009 0.24514 1.00000
  In2 In 0.99377 0.20009 0.24514 1.00000
  In3 In 0.00623 0.79991 0.75486 1.00000
  In4 In 0.49377 0.79991 0.75486 1.00000
  Cl1 Cl 0.25000 0.19482 0.82338 1.00000
  Cl2 Cl 0.75000 0.80518 0.17662 1.00000
  F1 F 0.25000 0.07437 0.33554 1.00000
  F2 F 0.25000 0.61221 0.51477 1.00000
  F3 F 0.75000 0.92563 0.66446 1.00000
  F4 F 0.75000 0.38779 0.48523 1.00000
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