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TlCuAgBr4

Alexandria ALEX

Alex-ID: agm062006464 · Space group: I-4 (#82)

Basic Information

Formula
TlCuAgBr4
Alex-ID
agm062006464
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
239.07
ų
Cell a
6.8056
Å
Cell b
6.8056
Å
Cell c
6.8056
Å
α angle
113.67
°
β angle
113.67
°
γ angle
101.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuAgBr4
Tl
1.00 · 14.3%
Cu
1.00 · 14.3%
Ag
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4592
eV/atom
Corrected total energy
-19.2836
eV
Raw total energy
-19.2836
eV

Electronic Structure

Indirect band gap
0.2676
eV
Direct band gap
0.4738
eV
DOS at Fermi level
0.6045
Total magnetisation
1.0456
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

Tl(CuBr2)2 TlBr2 AgBr

Computed at

2024-12-17 12:12:13

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: agm062006464).

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 agm062006464
data_agm062006464
_cell_length_a     6.80560
_cell_length_b     6.80560
_cell_length_c     6.80560
_cell_angle_alpha  113.67293
_cell_angle_beta   113.67293
_cell_angle_gamma  101.35981
_cell_volume       239.07417
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.99759 0.93619 0.57854 1.00000
  Br2 Br 0.58095 0.00241 0.93859 1.00000
  Br3 Br 0.35765 0.41905 0.42146 1.00000
  Br4 Br 0.06381 0.64235 0.06141 1.00000
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