Navigation

HEAS Data Platform · Materials Science Database

Cs2NaTiOF5

Alexandria ALEX

Alex-ID: agm002176403 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2NaTiOF5
Alex-ID
agm002176403
Elements
5
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
175.71
ų
Cell a
6.2939
Å
Cell b
6.2836
Å
Cell c
6.2940
Å
α angle
59.94
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaTiOF5
Cs
2.00 · 20.0%
Na
1.00 · 10.0%
F
5.00 · 50.0%
O
1.00 · 10.0%
Ti
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3214
eV/atom
Corrected total energy
-56.2015
eV
Raw total energy
-55.4992
eV

Electronic Structure

Indirect band gap
3.8678
eV
Direct band gap
3.8678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_0_spg107

Decomposition

Cs2NaTiOF5

Computed at

2018-06-09 13:00:06

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: agm002176403).

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 agm002176403
data_agm002176403
_cell_length_a     6.29395
_cell_length_b     6.28356
_cell_length_c     6.29395
_cell_angle_alpha  59.94208
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05471
_cell_volume       175.70980
_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 0.74704 0.49407 0.75298 1.00000
  Cs2 Cs 0.24704 0.49407 0.25296 1.00000
  Na1 Na 0.49699 0.99397 0.50298 1.00000
  F1 F 0.78262 0.00707 0.77556 1.00000
  F2 F 0.78263 0.00708 0.21738 1.00000
  F3 F 0.22445 0.00707 0.77556 1.00000
  F4 F 0.22444 0.00708 0.21738 1.00000
  F5 F 0.22663 0.45326 0.77335 1.00000
  O1 O 0.78738 0.57476 0.21264 1.00000
  Ti1 Ti 0.98078 0.96155 0.01922 1.00000
Get direct link