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TlFeI3Br

Alexandria ALEX

Alex-ID: agm080655461 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
TlFeI3Br
Alex-ID
agm080655461
Elements
4
Sites
24
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,107.47
ų
Cell a
10.3461
Å
Cell b
10.3461
Å
Cell c
10.3461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeI3Br
Tl
4.00 · 16.7%
Fe
4.00 · 16.7%
I
12.00 · 50.0%
Br
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4123
eV/atom
Corrected total energy
-78.5043
eV
Raw total energy
-78.5043
eV

Electronic Structure

Indirect band gap
0.8249
eV
Direct band gap
0.8249
eV
DOS at Fermi level
-0.4931
Total magnetisation
19.9817
μB

Additional Information

Prototype ID

ABCD3_1350_spg198

Decomposition

TlFeI4 TlFeBr4

Computed at

2025-03-01 01:41:20

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: agm080655461).

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 agm080655461
data_agm080655461
_cell_length_a     10.34612
_cell_length_b     10.34612
_cell_length_c     10.34612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1107.47216
_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 0.88003 0.88003 0.88003 1.00000
  Tl2 Tl 0.61997 0.11997 0.38003 1.00000
  Tl3 Tl 0.11997 0.38003 0.61997 1.00000
  Tl4 Tl 0.38003 0.61997 0.11997 1.00000
  Fe1 Fe 0.27757 0.27757 0.27757 1.00000
  Fe2 Fe 0.22243 0.72243 0.77757 1.00000
  Fe3 Fe 0.72243 0.77757 0.22243 1.00000
  Fe4 Fe 0.77757 0.22243 0.72243 1.00000
  I1 I 0.35948 0.29557 0.04552 1.00000
  I2 I 0.14052 0.70443 0.54552 1.00000
  I3 I 0.64052 0.79557 0.45448 1.00000
  I4 I 0.85948 0.20443 0.95448 1.00000
  I5 I 0.04552 0.35948 0.29557 1.00000
  I6 I 0.54552 0.14052 0.70443 1.00000
  I7 I 0.45448 0.64052 0.79557 1.00000
  I8 I 0.95448 0.85948 0.20443 1.00000
  I9 I 0.29557 0.04552 0.35948 1.00000
  I10 I 0.70443 0.54552 0.14052 1.00000
  I11 I 0.79557 0.45448 0.64052 1.00000
  I12 I 0.20443 0.95448 0.85948 1.00000
  Br1 Br 0.41000 0.41000 0.41000 1.00000
  Br2 Br 0.09000 0.59000 0.91000 1.00000
  Br3 Br 0.59000 0.91000 0.09000 1.00000
  Br4 Br 0.91000 0.09000 0.59000 1.00000
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