Navigation

HEAS Data Platform · Materials Science Database

Cs2TiO3F5

Alexandria ALEX

Alex-ID: agm020021484 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2TiO3F5
Alex-ID
agm020021484
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.50
ų
Cell a
6.6530
Å
Cell b
6.6530
Å
Cell c
10.5194
Å
α angle
87.37
°
β angle
92.63
°
γ angle
91.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiO3F5
Cs
4.00 · 18.2%
Ti
2.00 · 9.1%
O
6.00 · 27.3%
F
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-2.8059
eV/atom
Corrected total energy
-124.9000
eV
Raw total energy
-120.6863
eV

Electronic Structure

Indirect band gap
0.8572
eV
Direct band gap
0.8770
eV
DOS at Fermi level
-0.1855
Total magnetisation
2.0348
μB

Additional Information

Prototype ID

AB2C3D5_4_spg5

Decomposition

CsTi2(OF)3 Cs2TiF6 Cs3TiOF5 CsO12

Computed at

2024-12-25 11:27:45

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: agm020021484).

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 agm020021484
data_agm020021484
_cell_length_a     6.65304
_cell_length_b     6.65304
_cell_length_c     10.51938
_cell_angle_alpha  87.37001
_cell_angle_beta   92.62999
_cell_angle_gamma  91.52790
_cell_volume       464.49728
_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 0.76785 0.22100 0.29518 1.00000
  Cs2 Cs 0.22100 0.76785 0.70482 1.00000
  Cs3 Cs 0.74443 0.74443 0.00000 1.00000
  Cs4 Cs 0.24534 0.24534 0.00000 1.00000
  Ti1 Ti 0.25873 0.73062 0.21012 1.00000
  Ti2 Ti 0.73062 0.25873 0.78988 1.00000
  O1 O 0.19214 0.65485 0.40085 1.00000
  O2 O 0.65485 0.19214 0.59915 1.00000
  O3 O 0.33550 0.79811 0.40066 1.00000
  O4 O 0.79811 0.33550 0.59934 1.00000
  O5 O 0.56161 0.56161 0.50000 1.00000
  O6 O 0.42882 0.42882 0.50000 1.00000
  F1 F 0.45707 0.53230 0.21689 1.00000
  F2 F 0.53230 0.45707 0.78311 1.00000
  F3 F 0.06006 0.92965 0.21285 1.00000
  F4 F 0.92965 0.06006 0.78715 1.00000
  F5 F 0.24632 0.74218 0.02753 1.00000
  F6 F 0.74218 0.24632 0.97247 1.00000
  F7 F 0.04986 0.52474 0.18396 1.00000
  F8 F 0.52474 0.04986 0.81604 1.00000
  F9 F 0.46462 0.93919 0.18328 1.00000
  F10 F 0.93919 0.46462 0.81672 1.00000
Get direct link