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Cs2Tl2Br2O

Alexandria ALEX

Alex-ID: agm004544372 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl2Br2O
Alex-ID
agm004544372
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.57
ų
Cell a
4.8270
Å
Cell b
7.0546
Å
Cell c
8.9044
Å
α angle
71.42
°
β angle
74.27
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl2Br2O
Cs
2.00 · 28.6%
Tl
2.00 · 28.6%
Br
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-1.2506
eV/atom
Corrected total energy
-23.5036
eV
Raw total energy
-22.8013
eV

Electronic Structure

Indirect band gap
1.6737
eV
Direct band gap
2.1472
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_84_spg12

Decomposition

CsBr Tl2O

Computed at

2022-06-22 23:53:55.904245

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: agm004544372).

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 agm004544372
data_agm004544372
_cell_length_a     4.82697
_cell_length_b     7.05457
_cell_length_c     8.90442
_cell_angle_alpha  71.42299
_cell_angle_beta   74.27364
_cell_angle_gamma  69.99415
_cell_volume       265.56553
_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 0.54241 0.21392 0.70127 1.00000
  Cs2 Cs 0.45759 0.78608 0.29873 1.00000
  Tl1 Tl 0.18591 0.69542 0.93275 1.00000
  Tl2 Tl 0.81409 0.30458 0.06725 1.00000
  Br1 Br 0.17187 0.30470 0.35156 1.00000
  Br2 Br 0.82813 0.69530 0.64844 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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