Navigation

HEAS Data Platform · Materials Science Database

CaTiH6(OF3)2

Alexandria ALEX

Alex-ID: agm005277638 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CaTiH6(OF3)2
Alex-ID
agm005277638
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
175.96
ų
Cell a
6.0249
Å
Cell b
6.0249
Å
Cell c
5.4480
Å
α angle
85.51
°
β angle
85.51
°
γ angle
63.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiH6(OF3)2
Ca
1.00 · 6.3%
Ti
1.00 · 6.3%
H
6.00 · 37.5%
O
2.00 · 12.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
-2.2474
eV/atom
Corrected total energy
-83.7329
eV
Raw total energy
-82.3283
eV

Electronic Structure

Indirect band gap
0.2830
eV
Direct band gap
0.3475
eV
DOS at Fermi level
3.4131
Total magnetisation
2.0009
μB

Additional Information

Prototype ID

ABC2D6E6_13_spg5

Decomposition

CaTiF6 H4O H2O

Computed at

2023-05-07 03:27:19.864466

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: agm005277638).

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 agm005277638
data_agm005277638
_cell_length_a     6.02493
_cell_length_b     6.02493
_cell_length_c     5.44801
_cell_angle_alpha  85.51203
_cell_angle_beta   85.51203
_cell_angle_gamma  63.31937
_cell_volume       175.95644
_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
  Ca1 Ca 0.50467 0.49533 0.00000 1.00000
  Ti1 Ti 0.00692 0.99308 0.00000 1.00000
  H1 H 0.28394 0.45682 0.52594 1.00000
  H2 H 0.19078 0.31606 0.72672 1.00000
  H3 H 0.68394 0.80922 0.27328 1.00000
  H4 H 0.59606 0.09599 0.66577 1.00000
  H5 H 0.90401 0.40394 0.33423 1.00000
  H6 H 0.54318 0.71606 0.47406 1.00000
  O1 O 0.33796 0.34580 0.67577 1.00000
  O2 O 0.65420 0.66204 0.32423 1.00000
  F1 F 0.76257 0.95610 0.69186 1.00000
  F2 F 0.32747 0.83711 0.76529 1.00000
  F3 F 0.16289 0.67253 0.23471 1.00000
  F4 F 0.89204 0.33501 0.81960 1.00000
  F5 F 0.66499 0.10796 0.18040 1.00000
  F6 F 0.04390 0.23743 0.30814 1.00000
Get direct link