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TlFe2CuBr8

Alexandria ALEX

Alex-ID: agm004875505 · Space group: C2/m (#12)

Basic Information

Formula
TlFe2CuBr8
Alex-ID
agm004875505
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.60
ų
Cell a
6.6733
Å
Cell b
6.6733
Å
Cell c
9.6594
Å
α angle
85.03
°
β angle
85.03
°
γ angle
70.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe2CuBr8
Tl
1.00 · 8.3%
Fe
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.4990
eV/atom
Corrected total energy
-42.8226
eV
Raw total energy
-42.8226
eV

Electronic Structure

Indirect band gap
0.3195
eV
Direct band gap
0.4048
eV
DOS at Fermi level
0.7683
Total magnetisation
10.0442
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

FeCuBr4 TlFeBr4

Computed at

2022-12-21 07:02:17.252412

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: agm004875505).

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 agm004875505
data_agm004875505
_cell_length_a     6.67325
_cell_length_b     6.67325
_cell_length_c     9.65942
_cell_angle_alpha  85.02903
_cell_angle_beta   85.02903
_cell_angle_gamma  70.26133
_cell_volume       402.60283
_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 0.50000 1.00000
  Fe1 Fe 0.62332 0.62332 0.21894 1.00000
  Fe2 Fe 0.37668 0.37668 0.78106 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75509 0.25470 0.79274 1.00000
  Br2 Br 0.76896 0.76896 0.01815 1.00000
  Br3 Br 0.70143 0.70143 0.43585 1.00000
  Br4 Br 0.29857 0.29857 0.56415 1.00000
  Br5 Br 0.23104 0.23104 0.98185 1.00000
  Br6 Br 0.25470 0.75509 0.79274 1.00000
  Br7 Br 0.74530 0.24491 0.20726 1.00000
  Br8 Br 0.24491 0.74530 0.20726 1.00000
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