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Tl5Cu(BrCl2)2

Alexandria ALEX

Alex-ID: agm004680368 · Space group: Amm2 (#38)

Basic Information

Formula
Tl5Cu(BrCl2)2
Alex-ID
agm004680368
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
420.93
ų
Cell a
7.9530
Å
Cell b
6.8146
Å
Cell c
9.5638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Cu(BrCl2)2
Tl
5.00 · 41.7%
Cu
1.00 · 8.3%
Br
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.0179
eV/atom
Corrected total energy
-36.5676
eV
Raw total energy
-36.5676
eV

Electronic Structure

Indirect band gap
1.2207
eV
Direct band gap
1.2207
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.1371
μB

Additional Information

Prototype ID

AB2C4D5_34_spg38

Decomposition

Tl(CuCl2)2 TlBr TlCl Cu

Computed at

2022-06-23 09:23:49.373907

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: agm004680368).

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 agm004680368
data_agm004680368
_cell_length_a     7.95301
_cell_length_b     6.81465
_cell_length_c     9.56377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.69872
_cell_volume       420.93201
_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 0.08743 0.38543 0.22805 1.00000
  Tl2 Tl 0.45948 1.00000 0.50000 1.00000
  Tl3 Tl 0.08743 0.38543 0.77195 1.00000
  Tl4 Tl 0.70200 0.61457 0.77195 1.00000
  Tl5 Tl 0.70200 0.61457 0.22805 1.00000
  Cu1 Cu 0.40988 0.00000 0.00000 1.00000
  Br1 Br 0.95728 0.56943 0.50000 1.00000
  Br2 Br 0.38785 0.43057 0.50000 1.00000
  Cl1 Cl 0.59250 0.00000 0.19206 1.00000
  Cl2 Cl 0.59250 0.00000 0.80794 1.00000
  Cl3 Cl 0.37490 0.32251 0.00000 1.00000
  Cl4 Cl 0.05239 0.67749 0.00000 1.00000
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