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CsTiBr4

Alexandria ALEX

Alex-ID: agm024282041 · Space group: P-1 (#2)

Basic Information

Formula
CsTiBr4
Alex-ID
agm024282041
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.95
ų
Cell a
6.4512
Å
Cell b
8.2693
Å
Cell c
9.8394
Å
α angle
113.15
°
β angle
116.88
°
γ angle
82.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTiBr4
Cs
2.00 · 16.7%
Ti
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-47.8733
eV
Raw total energy
-47.8733
eV

Electronic Structure

Indirect band gap
0.0443
eV
Direct band gap
0.0634
eV
DOS at Fermi level
7.0208
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC4_901_spg2

Decomposition

Cs3Ti2Br9 TiBr3

Computed at

2025-01-16 19:44:13

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: agm024282041).

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 agm024282041
data_agm024282041
_cell_length_a     6.45120
_cell_length_b     8.26928
_cell_length_c     9.83942
_cell_angle_alpha  113.15356
_cell_angle_beta   116.88231
_cell_angle_gamma  82.10296
_cell_volume       429.94686
_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 0.29805 0.32370 0.62726 1.00000
  Cs2 Cs 0.70195 0.67630 0.37274 1.00000
  Ti1 Ti 0.70926 0.90554 0.89084 1.00000
  Ti2 Ti 0.29074 0.09446 0.10916 1.00000
  Br1 Br 0.35914 0.87092 0.61496 1.00000
  Br2 Br 0.04948 0.94028 0.17795 1.00000
  Br3 Br 0.17527 0.40072 0.23483 1.00000
  Br4 Br 0.82473 0.59928 0.76517 1.00000
  Br5 Br 0.95052 0.05972 0.82205 1.00000
  Br6 Br 0.64086 0.12908 0.38504 1.00000
  Br7 Br 0.44123 0.78307 0.97402 1.00000
  Br8 Br 0.55877 0.21693 0.02598 1.00000
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