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CsTiInF6

Alexandria ALEX

Alex-ID: agm005068614 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsTiInF6
Alex-ID
agm005068614
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.27
ų
Cell a
6.3825
Å
Cell b
6.5967
Å
Cell c
5.0625
Å
α angle
89.80
°
β angle
87.94
°
γ angle
54.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTiInF6
Cs
1.00 · 11.1%
Ti
1.00 · 11.1%
In
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-3.2723
eV/atom
Corrected total energy
-49.4947
eV
Raw total energy
-49.4947
eV

Electronic Structure

Indirect band gap
2.7983
eV
Direct band gap
2.8453
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_307_spg156

Decomposition

TiIn2F6 Cs2TiF6

Computed at

2022-12-15 12:15:11.319476

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: agm005068614).

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 agm005068614
data_agm005068614
_cell_length_a     6.38248
_cell_length_b     6.59669
_cell_length_c     5.06251
_cell_angle_alpha  89.79662
_cell_angle_beta   87.93933
_cell_angle_gamma  54.45126
_cell_volume       173.27028
_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 0.63642 0.66977 0.23994 1.00000
  Ti1 Ti 0.33646 0.33776 0.55304 1.00000
  In1 In 0.93110 0.99991 0.87179 1.00000
  F1 F 0.17834 0.21202 0.38345 1.00000
  F2 F 0.53634 0.03189 0.74833 1.00000
  F3 F 0.52482 0.43858 0.73411 1.00000
  F4 F 0.06861 0.49662 0.81168 1.00000
  F5 F 0.16959 0.63421 0.36394 1.00000
  F6 F 0.61807 0.17930 0.29363 1.00000
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