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TlCuBr4

Alexandria ALEX

Alex-ID: agm005473638 · Space group: F-43m (#216)

Basic Information

Formula
TlCuBr4
Alex-ID
agm005473638
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
193.10
ų
Cell a
6.4878
Å
Cell b
6.4878
Å
Cell c
6.4878
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuBr4
Tl
1.00 · 16.7%
Cu
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.9192
eV/atom
Formation energy
0.4720
eV/atom
Corrected total energy
-10.3859
eV
Raw total energy
-10.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
5.2050
Total magnetisation
1.6729
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CuBr2 TlBr2

Computed at

2023-03-20 17:19:56.567494

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: agm005473638).

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 agm005473638
data_agm005473638
_cell_length_a     6.48779
_cell_length_b     6.48779
_cell_length_c     6.48779
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       193.09724
_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
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.87342 0.37553 0.37553 1.00000
  Br2 Br 0.37553 0.37553 0.87342 1.00000
  Br3 Br 0.37553 0.87342 0.37553 1.00000
  Br4 Br 0.37553 0.37553 0.37553 1.00000
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