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CsTlCdBr4

Alexandria ALEX

Alex-ID: agm065006707 · Space group: P1 (#1)

Basic Information

Formula
CsTlCdBr4
Alex-ID
agm065006707
Elements
4
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.40
ų
Cell a
5.6776
Å
Cell b
5.6641
Å
Cell c
9.7872
Å
α angle
109.65
°
β angle
110.29
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlCdBr4
Cs
1.00 · 14.3%
Tl
1.00 · 14.3%
Cd
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.1153
eV/atom
Corrected total energy
-18.6450
eV
Raw total energy
-18.6450
eV

Electronic Structure

Indirect band gap
2.4643
eV
Direct band gap
2.6829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

CsCdBr3 TlBr

Computed at

2025-06-08 21:18:40

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: agm065006707).

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 agm065006707
data_agm065006707
_cell_length_a     5.67758
_cell_length_b     5.66406
_cell_length_c     9.78724
_cell_angle_alpha  109.65309
_cell_angle_beta   110.28980
_cell_angle_gamma  88.76159
_cell_volume       276.39972
_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 0.34256 0.34907 0.71891 1.00000
  Tl1 Tl 0.57396 0.58525 0.27721 1.00000
  Cd1 Cd 0.00486 0.00281 0.99587 1.00000
  Br1 Br 0.01478 0.51438 0.00713 1.00000
  Br2 Br 0.51818 0.01881 0.00802 1.00000
  Br3 Br 0.82719 0.82939 0.67818 1.00000
  Br4 Br 0.21846 0.20029 0.31469 1.00000
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