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TiP(O2F)2

Alexandria ALEX

Alex-ID: agm004852219 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TiP(O2F)2
Alex-ID
agm004852219
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
247.21
ų
Cell a
6.0121
Å
Cell b
7.5508
Å
Cell c
5.4455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiP(O2F)2
Ti
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2371
eV/atom
Formation energy
-2.7846
eV/atom
Corrected total energy
-116.5111
eV
Raw total energy
-110.8928
eV

Electronic Structure

Indirect band gap
0.2551
eV
Direct band gap
0.2638
eV
DOS at Fermi level
1.9073
Total magnetisation
2.0084
μB

Additional Information

Prototype ID

ABC2D4_713_spg31

Decomposition

TiF4 TiP2O7 O2F TiO4

Computed at

2022-07-18 19:16:46.530112

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: agm004852219).

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 agm004852219
data_agm004852219
_cell_length_a     6.01213
_cell_length_b     7.55082
_cell_length_c     5.44551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.20733
_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 0.21829 0.26543 0.50000 1.00000
  Ti2 Ti 0.71829 0.73457 0.00000 1.00000
  P1 P 0.51043 0.88309 0.50000 1.00000
  P2 P 0.01043 0.11691 0.00000 1.00000
  O1 O 0.25520 0.05044 0.00000 1.00000
  O2 O 0.75520 0.94956 0.50000 1.00000
  O3 O 0.34507 0.04468 0.50000 1.00000
  O4 O 0.84507 0.95532 0.00000 1.00000
  O5 O 0.47805 0.78225 0.74149 1.00000
  O6 O 0.97805 0.21775 0.24149 1.00000
  O7 O 0.97805 0.21775 0.75851 1.00000
  O8 O 0.47805 0.78225 0.25851 1.00000
  F1 F 0.35743 0.39002 0.26770 1.00000
  F2 F 0.35743 0.39002 0.73230 1.00000
  F3 F 0.85743 0.60998 0.76770 1.00000
  F4 F 0.85743 0.60998 0.23230 1.00000
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