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Tl2Cu(BrCl)2

Alexandria ALEX

Alex-ID: agm004540972 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Cu(BrCl)2
Alex-ID
agm004540972
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.66
ų
Cell a
4.9724
Å
Cell b
4.9724
Å
Cell c
8.9189
Å
α angle
106.19
°
β angle
106.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu(BrCl)2
Tl
2.00 · 28.6%
Cu
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.8536
eV/atom
Corrected total energy
-20.7215
eV
Raw total energy
-20.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
2.4331
Total magnetisation
0.8165
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tl(CuCl2)2 TlBr2 TlBr

Computed at

2022-06-22 01:59:03.177671

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: agm004540972).

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 agm004540972
data_agm004540972
_cell_length_a     4.97241
_cell_length_b     4.97241
_cell_length_c     8.91890
_cell_angle_alpha  106.18601
_cell_angle_beta   106.18601
_cell_angle_gamma  90.00000
_cell_volume       202.65979
_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 0.36343 0.36344 0.72687 1.00000
  Tl2 Tl 0.63657 0.63656 0.27313 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15504 0.15504 0.31008 1.00000
  Br2 Br 0.84496 0.84496 0.68992 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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