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TlInBrF

Alexandria ALEX

Alex-ID: agm005197000 · Space group: R-3m (#166)

Basic Information

Formula
TlInBrF
Alex-ID
agm005197000
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.84
ų
Cell a
5.4713
Å
Cell b
5.4713
Å
Cell c
11.1359
Å
α angle
75.78
°
β angle
75.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInBrF
Tl
2.00 · 25.0%
In
2.00 · 25.0%
Br
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-1.2774
eV/atom
Corrected total energy
-26.6782
eV
Raw total energy
-26.6782
eV

Electronic Structure

Indirect band gap
2.0640
eV
Direct band gap
2.0903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

InF2 TlBr In

Computed at

2022-07-10 11:58:44.739299

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: agm005197000).

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 agm005197000
data_agm005197000
_cell_length_a     5.47134
_cell_length_b     5.47134
_cell_length_c     11.13587
_cell_angle_alpha  75.77899
_cell_angle_beta   75.77899
_cell_angle_gamma  60.00000
_cell_volume       276.83831
_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 0.12615 0.12615 0.62155 1.00000
  Tl2 Tl 0.87385 0.87385 0.37845 1.00000
  In1 In 0.72339 0.72339 0.82984 1.00000
  In2 In 0.27661 0.27661 0.17016 1.00000
  Br1 Br 0.59087 0.59087 0.22740 1.00000
  Br2 Br 0.40913 0.40913 0.77260 1.00000
  F1 F 0.79566 0.79566 0.61301 1.00000
  F2 F 0.20434 0.20434 0.38699 1.00000
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