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Cs3TiBr6

Alexandria ALEX

Alex-ID: agm003579142 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3TiBr6
Alex-ID
agm003579142
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
459.98
ų
Cell a
8.7209
Å
Cell b
8.7209
Å
Cell c
8.7209
Å
α angle
87.89
°
β angle
121.22
°
γ angle
121.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TiBr6
Cs
3.00 · 30.0%
Ti
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-1.4997
eV/atom
Corrected total energy
-35.4983
eV
Raw total energy
-35.4982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7140
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB3C6_2_spg139

Decomposition

Cs3Ti2Br9 CsBr

Computed at

2022-04-02 16:26:10.977816

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: agm003579142).

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 agm003579142
data_agm003579142
_cell_length_a     8.72093
_cell_length_b     8.72093
_cell_length_c     8.72093
_cell_angle_alpha  87.89191
_cell_angle_beta   121.22448
_cell_angle_gamma  121.22448
_cell_volume       459.98211
_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 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.25000 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.70107 0.70107 0.00000 1.00000
  Br2 Br 0.70107 0.00000 0.70107 1.00000
  Br3 Br 0.29893 0.00000 0.29893 1.00000
  Br4 Br 0.29893 0.29893 0.00000 1.00000
  Br5 Br 0.00000 0.78276 0.78276 1.00000
  Br6 Br 0.00000 0.21724 0.21724 1.00000
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