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Tl2CuSnBr5

Alexandria ALEX

Alex-ID: agm005151272 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tl2CuSnBr5
Alex-ID
agm005151272
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
597.30
ų
Cell a
4.3235
Å
Cell b
9.9235
Å
Cell c
14.2641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuSnBr5
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Sn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6895
eV/atom
Corrected total energy
-54.9300
eV
Raw total energy
-54.9300
eV

Electronic Structure

Indirect band gap
1.2674
eV
Direct band gap
1.2715
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Tl2SnBr6 Tl2SnBr4 Cu

Computed at

2023-01-24 01:52:49.108451

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: agm005151272).

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 agm005151272
data_agm005151272
_cell_length_a     4.32355
_cell_length_b     9.92351
_cell_length_c     14.26409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58240
_cell_volume       597.29940
_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 0.87612 0.75224 0.83547 1.00000
  Tl2 Tl 0.10350 0.20701 0.68279 1.00000
  Tl3 Tl 0.12388 0.24776 0.33547 1.00000
  Tl4 Tl 0.89650 0.79299 0.18279 1.00000
  Cu1 Cu 0.55714 0.11428 0.92814 1.00000
  Cu2 Cu 0.44286 0.88572 0.42814 1.00000
  Sn1 Sn 0.80555 0.61110 0.52843 1.00000
  Sn2 Sn 0.19445 0.38890 0.02843 1.00000
  Br1 Br 0.34292 0.68583 0.01218 1.00000
  Br2 Br 0.68461 0.36921 0.87784 1.00000
  Br3 Br 0.49624 0.99247 0.77564 1.00000
  Br4 Br 0.29454 0.58908 0.67331 1.00000
  Br5 Br 0.96796 0.93593 0.51017 1.00000
  Br6 Br 0.65708 0.31417 0.51218 1.00000
  Br7 Br 0.31539 0.63079 0.37784 1.00000
  Br8 Br 0.50376 0.00753 0.27564 1.00000
  Br9 Br 0.70546 0.41092 0.17331 1.00000
  Br10 Br 0.03204 0.06407 0.01017 1.00000
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