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TiAsO4F

Alexandria ALEX

Alex-ID: agm011294973 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TiAsO4F
Alex-ID
agm011294973
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.41
ų
Cell a
5.3679
Å
Cell b
5.3679
Å
Cell c
7.6735
Å
α angle
68.78
°
β angle
68.78
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsO4F
Ti
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6146
eV/atom
Corrected total energy
-104.2000
eV
Raw total energy
-98.5817
eV

Electronic Structure

Indirect band gap
2.6495
eV
Direct band gap
2.8755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_461_spg2

Decomposition

TiAsO4F

Computed at

2024-07-30 16:15:07.848398

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: agm011294973).

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 agm011294973
data_agm011294973
_cell_length_a     5.36790
_cell_length_b     5.36790
_cell_length_c     7.67352
_cell_angle_alpha  68.78242
_cell_angle_beta   68.78242
_cell_angle_gamma  89.16620
_cell_volume       190.41481
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.62307 0.37693 0.25000 1.00000
  As2 As 0.37693 0.62307 0.75000 1.00000
  O1 O 0.28018 0.30599 0.34446 1.00000
  O2 O 0.71982 0.69401 0.65554 1.00000
  O3 O 0.76658 0.25727 0.06136 1.00000
  O4 O 0.23342 0.74273 0.93864 1.00000
  O5 O 0.69401 0.71982 0.15554 1.00000
  O6 O 0.30599 0.28018 0.84446 1.00000
  O7 O 0.25727 0.76658 0.56136 1.00000
  O8 O 0.74273 0.23342 0.43864 1.00000
  F1 F 0.93260 0.06740 0.75000 1.00000
  F2 F 0.06740 0.93260 0.25000 1.00000
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