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CaTiH6(OF3)2

Alexandria ALEX

Alex-ID: agm005249972 · Space group: C2 (#5)

Basic Information

Formula
CaTiH6(OF3)2
Alex-ID
agm005249972
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
193.39
ų
Cell a
6.8479
Å
Cell b
6.8479
Å
Cell c
5.8325
Å
α angle
84.57
°
β angle
84.57
°
γ angle
45.30
°

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
0.2253
eV/atom
Formation energy
-2.2993
eV/atom
Corrected total energy
-84.5632
eV
Raw total energy
-83.1586
eV

Electronic Structure

Indirect band gap
0.0537
eV
Direct band gap
0.1205
eV
DOS at Fermi level
3.5060
Total magnetisation
1.9797
μB

Additional Information

Prototype ID

ABC2D6E6_12_spg5

Decomposition

CaTiF6 H4O H2O

Computed at

2023-05-07 03:18:01.946387

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: agm005249972).

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 agm005249972
data_agm005249972
_cell_length_a     6.84791
_cell_length_b     6.84791
_cell_length_c     5.83247
_cell_angle_alpha  84.56794
_cell_angle_beta   84.56794
_cell_angle_gamma  45.30109
_cell_volume       193.38685
_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 0.34394 0.65606 0.50000 1.00000
  Ti1 Ti 0.95036 0.04964 0.00000 1.00000
  H1 H 0.27032 0.14352 0.25932 1.00000
  H2 H 0.15271 0.48171 0.26457 1.00000
  H3 H 0.79549 0.51943 0.73432 1.00000
  H4 H 0.48057 0.20451 0.26568 1.00000
  H5 H 0.85648 0.72968 0.74068 1.00000
  H6 H 0.51829 0.84729 0.73543 1.00000
  O1 O 0.29825 0.26724 0.30655 1.00000
  O2 O 0.73276 0.70175 0.69345 1.00000
  F1 F 0.64226 0.30364 0.25033 1.00000
  F2 F 0.23636 0.97446 0.22363 1.00000
  F3 F 0.25327 0.96723 0.74136 1.00000
  F4 F 0.03277 0.74673 0.25864 1.00000
  F5 F 0.69636 0.35774 0.74967 1.00000
  F6 F 0.02554 0.76364 0.77637 1.00000
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