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Ti4(OF3)3

Alexandria ALEX

Alex-ID: agm008336989 · Space group: P1 (#1)

Basic Information

Formula
Ti4(OF3)3
Alex-ID
agm008336989
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.53
ų
Cell a
5.0992
Å
Cell b
5.1205
Å
Cell c
9.2655
Å
α angle
85.29
°
β angle
85.27
°
γ angle
62.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4(OF3)3
Ti
4.00 · 25.0%
O
3.00 · 18.8%
F
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-3.6390
eV/atom
Corrected total energy
-117.4630
eV
Raw total energy
-115.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
6.1861
Total magnetisation
1.0764
μB

Additional Information

Prototype ID

A3B4C9_45_spg1

Decomposition

Ti4(OF3)3

Computed at

2024-04-09 18:43:01.046708

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: agm008336989).

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 agm008336989
data_agm008336989
_cell_length_a     5.09917
_cell_length_b     5.12055
_cell_length_c     9.26552
_cell_angle_alpha  85.29212
_cell_angle_beta   85.26810
_cell_angle_gamma  62.98669
_cell_volume       214.52780
_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
  Ti1 Ti 0.86530 0.87953 0.25563 1.00000
  Ti2 Ti 0.91930 0.44171 0.00928 1.00000
  Ti3 Ti 0.22547 0.16150 0.49288 1.00000
  Ti4 Ti 0.63120 0.14723 0.74052 1.00000
  O1 O 0.55159 0.09823 0.36317 1.00000
  O2 O 0.91692 0.14697 0.62609 1.00000
  O3 O 0.90308 0.15852 0.12402 1.00000
  F1 F 0.63329 0.76032 0.13137 1.00000
  F2 F 0.30887 0.42153 0.61602 1.00000
  F3 F 0.16639 0.54294 0.11643 1.00000
  F4 F 0.16171 0.89199 0.37542 1.00000
  F5 F 0.95450 0.50469 0.38809 1.00000
  F6 F 0.25001 0.22025 0.88636 1.00000
  F7 F 0.51841 0.89058 0.63658 1.00000
  F8 F 0.84693 0.81421 0.86459 1.00000
  F9 F 0.64703 0.41979 0.87356 1.00000
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