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Cs3TiF8

Alexandria ALEX

Alex-ID: agm005976868 · Space group: I-42m (#121)

Basic Information

Formula
Cs3TiF8
Alex-ID
agm005976868
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
239.95
ų
Cell a
7.1281
Å
Cell b
6.9070
Å
Cell c
7.1281
Å
α angle
58.94
°
β angle
90.00
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TiF8
Cs
3.00 · 25.0%
Ti
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-3.0978
eV/atom
Corrected total energy
-59.0023
eV
Raw total energy
-59.0023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9066
Total magnetisation
1.0046
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Cs3TiF7 CsF3 Cs2TiF6

Computed at

2023-09-08 01:53:14.768656

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: agm005976868).

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 agm005976868
data_agm005976868
_cell_length_a     7.12805
_cell_length_b     6.90701
_cell_length_c     7.12805
_cell_angle_alpha  58.93558
_cell_angle_beta   89.99998
_cell_angle_gamma  121.06442
_cell_volume       239.94704
_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 0.75000 0.50000 0.75000 1.00000
  Cs2 Cs 0.25000 0.50000 0.25000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29738 0.37081 0.92657 1.00000
  F2 F 0.07343 0.37081 0.70262 1.00000
  F3 F 0.70262 0.62919 0.29738 1.00000
  F4 F 0.92657 0.62919 0.07343 1.00000
  F5 F 0.76080 0.89972 0.86108 1.00000
  F6 F 0.13892 0.89972 0.23920 1.00000
  F7 F 0.23920 0.10028 0.76080 1.00000
  F8 F 0.86108 0.10028 0.13892 1.00000
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