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TlFeBr6

Alexandria ALEX

Alex-ID: agm005745862 · Space group: C2/m (#12)

Basic Information

Formula
TlFeBr6
Alex-ID
agm005745862
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.37
ų
Cell a
7.7206
Å
Cell b
6.6782
Å
Cell c
7.2025
Å
α angle
62.38
°
β angle
74.44
°
γ angle
54.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeBr6
Tl
1.00 · 12.5%
Fe
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.3576
eV/atom
Corrected total energy
-23.7267
eV
Raw total energy
-23.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
6.9266
Total magnetisation
4.7787
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

TlFeBr4 Br

Computed at

2023-07-24 19:55:12.947617

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: agm005745862).

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 agm005745862
data_agm005745862
_cell_length_a     7.72060
_cell_length_b     6.67824
_cell_length_c     7.20255
_cell_angle_alpha  62.38017
_cell_angle_beta   74.44026
_cell_angle_gamma  54.64754
_cell_volume       268.37095
_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 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23795 0.85211 0.29329 1.00000
  Br2 Br 0.23795 0.14540 0.70671 1.00000
  Br3 Br 0.76205 0.85460 0.29329 1.00000
  Br4 Br 0.76205 0.14789 0.70671 1.00000
  Br5 Br 0.22525 0.54764 1.00000 1.00000
  Br6 Br 0.77475 0.45236 0.00000 1.00000
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