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Tl(FeBr4)2

Alexandria ALEX

Alex-ID: agm003524345 · Space group: C2/m (#12)

Basic Information

Formula
Tl(FeBr4)2
Alex-ID
agm003524345
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.19
ų
Cell a
6.8817
Å
Cell b
8.2440
Å
Cell c
8.2440
Å
α angle
71.83
°
β angle
82.91
°
γ angle
82.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(FeBr4)2
Tl
1.00 · 9.1%
Fe
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.5078
eV/atom
Corrected total energy
-38.2601
eV
Raw total energy
-38.2601
eV

Electronic Structure

Indirect band gap
0.2965
eV
Direct band gap
0.4713
eV
DOS at Fermi level
-0.1767
Total magnetisation
9.1347
μB

Additional Information

Prototype ID

AB2C8_514_spg12

Decomposition

FeBr3 TlFeBr4 Br

Computed at

2022-03-15 05:52:42.628880

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: agm003524345).

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 agm003524345
data_agm003524345
_cell_length_a     6.88170
_cell_length_b     8.24400
_cell_length_c     8.24400
_cell_angle_alpha  71.82987
_cell_angle_beta   82.90943
_cell_angle_gamma  82.90943
_cell_volume       439.19092
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.65082 0.80205 0.80205 1.00000
  Fe2 Fe 0.34918 0.19795 0.19795 1.00000
  Br1 Br 0.23302 0.30249 0.92035 1.00000
  Br2 Br 0.76698 0.07965 0.69751 1.00000
  Br3 Br 0.30417 0.81365 0.81365 1.00000
  Br4 Br 0.69583 0.18635 0.18635 1.00000
  Br5 Br 0.23302 0.92035 0.30249 1.00000
  Br6 Br 0.76698 0.69751 0.07965 1.00000
  Br7 Br 0.77438 0.63225 0.63225 1.00000
  Br8 Br 0.22562 0.36775 0.36775 1.00000
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