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Tl3Cl2F

Alexandria ALEX

Alex-ID: agm071145271 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3Cl2F
Alex-ID
agm071145271
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
869.34
ų
Cell a
9.5440
Å
Cell b
9.5440
Å
Cell c
9.5440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cl2F
Tl
12.00 · 50.0%
Cl
8.00 · 33.3%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-1.3441
eV/atom
Corrected total energy
-76.3656
eV
Raw total energy
-76.3656
eV

Electronic Structure

Indirect band gap
2.9496
eV
Direct band gap
3.0140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

TlCl TlF

Computed at

2024-08-06 19:25:42.527607

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: agm071145271).

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 agm071145271
data_agm071145271
_cell_length_a     9.54398
_cell_length_b     9.54398
_cell_length_c     9.54398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       869.33720
_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 0.62500 0.20730 0.04270 1.00000
  Tl2 Tl 0.87500 0.79270 0.54270 1.00000
  Tl3 Tl 0.37500 0.70730 0.45730 1.00000
  Tl4 Tl 0.12500 0.29270 0.95730 1.00000
  Tl5 Tl 0.04270 0.62500 0.20730 1.00000
  Tl6 Tl 0.54270 0.87500 0.79270 1.00000
  Tl7 Tl 0.45730 0.37500 0.70730 1.00000
  Tl8 Tl 0.95730 0.12500 0.29270 1.00000
  Tl9 Tl 0.20730 0.04270 0.62500 1.00000
  Tl10 Tl 0.79270 0.54270 0.87500 1.00000
  Tl11 Tl 0.70730 0.45730 0.37500 1.00000
  Tl12 Tl 0.29270 0.95730 0.12500 1.00000
  Cl1 Cl 0.40682 0.40682 0.40682 1.00000
  Cl2 Cl 0.09318 0.59318 0.90682 1.00000
  Cl3 Cl 0.59318 0.90682 0.09318 1.00000
  Cl4 Cl 0.90682 0.09318 0.59318 1.00000
  Cl5 Cl 0.65682 0.15682 0.34318 1.00000
  Cl6 Cl 0.84318 0.84318 0.84318 1.00000
  Cl7 Cl 0.15682 0.34318 0.65682 1.00000
  Cl8 Cl 0.34318 0.65682 0.15682 1.00000
  F1 F 0.62500 0.62500 0.62500 1.00000
  F2 F 0.87500 0.37500 0.12500 1.00000
  F3 F 0.37500 0.12500 0.87500 1.00000
  F4 F 0.12500 0.87500 0.37500 1.00000
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