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Tl3In2F3

Alexandria ALEX

Alex-ID: agm071247433 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3In2F3
Alex-ID
agm071247433
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
829.97
ų
Cell a
9.3977
Å
Cell b
9.3977
Å
Cell c
9.3977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In2F3
Tl
12.00 · 37.5%
In
8.00 · 25.0%
F
12.00 · 37.5%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.3579
eV/atom
Corrected total energy
-111.0528
eV
Raw total energy
-111.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
11.3045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1855_spg212

Decomposition

Tl6In Tl3InF6 In

Computed at

2024-08-06 16:21:30.301336

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: agm071247433).

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 agm071247433
data_agm071247433
_cell_length_a     9.39770
_cell_length_b     9.39770
_cell_length_c     9.39770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       829.97403
_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 0.12500 0.33261 0.91739 1.00000
  Tl2 Tl 0.37500 0.66739 0.41739 1.00000
  Tl3 Tl 0.87500 0.83261 0.58261 1.00000
  Tl4 Tl 0.62500 0.16739 0.08261 1.00000
  Tl5 Tl 0.91739 0.12500 0.33261 1.00000
  Tl6 Tl 0.41739 0.37500 0.66739 1.00000
  Tl7 Tl 0.58261 0.87500 0.83261 1.00000
  Tl8 Tl 0.08261 0.62500 0.16739 1.00000
  Tl9 Tl 0.33261 0.91739 0.12500 1.00000
  Tl10 Tl 0.66739 0.41739 0.37500 1.00000
  Tl11 Tl 0.83261 0.58261 0.87500 1.00000
  Tl12 Tl 0.16739 0.08261 0.62500 1.00000
  In1 In 0.99754 0.99754 0.99754 1.00000
  In2 In 0.50246 0.00246 0.49754 1.00000
  In3 In 0.00246 0.49754 0.50246 1.00000
  In4 In 0.49754 0.50246 0.00246 1.00000
  In5 In 0.24754 0.74754 0.75246 1.00000
  In6 In 0.25246 0.25246 0.25246 1.00000
  In7 In 0.74754 0.75246 0.24754 1.00000
  In8 In 0.75246 0.24754 0.74754 1.00000
  F1 F 0.12500 0.54479 0.70521 1.00000
  F2 F 0.37500 0.45521 0.20521 1.00000
  F3 F 0.87500 0.04479 0.79479 1.00000
  F4 F 0.62500 0.95521 0.29479 1.00000
  F5 F 0.70521 0.12500 0.54479 1.00000
  F6 F 0.20521 0.37500 0.45521 1.00000
  F7 F 0.79479 0.87500 0.04479 1.00000
  F8 F 0.29479 0.62500 0.95521 1.00000
  F9 F 0.54479 0.70521 0.12500 1.00000
  F10 F 0.45521 0.20521 0.37500 1.00000
  F11 F 0.04479 0.79479 0.87500 1.00000
  F12 F 0.95521 0.29479 0.62500 1.00000
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