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CsTl2CuBr5

Alexandria ALEX

Alex-ID: agm005175822 · Space group: I4/mcm (#140)

Basic Information

Formula
CsTl2CuBr5
Alex-ID
agm005175822
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
629.13
ų
Cell a
9.0851
Å
Cell b
9.0851
Å
Cell c
9.9683
Å
α angle
117.11
°
β angle
117.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2CuBr5
Cs
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.8693
eV/atom
Corrected total energy
-51.8735
eV
Raw total energy
-51.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.2318
Total magnetisation
1.6552
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

CsCu4Br7 Cs3Cu3Br8 CsTlBr4 TlBr

Computed at

2023-01-20 00:57:39.202620

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: agm005175822).

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 agm005175822
data_agm005175822
_cell_length_a     9.08506
_cell_length_b     9.08506
_cell_length_c     9.96833
_cell_angle_alpha  117.10974
_cell_angle_beta   117.10974
_cell_angle_gamma  90.00000
_cell_volume       629.12673
_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
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Tl1 Tl 0.16902 0.33098 0.00000 1.00000
  Tl2 Tl 0.66902 0.16902 0.00000 1.00000
  Tl3 Tl 0.33098 0.83098 1.00000 1.00000
  Tl4 Tl 0.83098 0.66902 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.00397 0.50397 0.28994 1.00000
  Br2 Br 0.71403 0.21403 0.71006 1.00000
  Br3 Br 0.99603 0.49603 0.71006 1.00000
  Br4 Br 0.21403 0.99603 0.71006 1.00000
  Br5 Br 0.49603 0.71403 0.71006 1.00000
  Br6 Br 0.78597 0.00397 0.28994 1.00000
  Br7 Br 0.50397 0.28597 0.28994 1.00000
  Br8 Br 0.28597 0.78597 0.28994 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
  Br10 Br 0.00000 0.00000 0.00000 1.00000
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