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Pt2O3F

Alexandria ALEX

Alex-ID: agm005697477 · Space group: R-3m (#166)

Basic Information

Formula
Pt2O3F
Alex-ID
agm005697477
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.45
ų
Cell a
6.4652
Å
Cell b
6.4652
Å
Cell c
6.0304
Å
α angle
57.58
°
β angle
57.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2O3F
Pt
4.00 · 33.3%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
-0.8468
eV/atom
Corrected total energy
-67.1044
eV
Raw total energy
-62.8907
eV

Electronic Structure

Indirect band gap
0.1118
eV
Direct band gap
0.2423
eV
DOS at Fermi level
5.3268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

PtO2 Pt3O4 PtF4

Computed at

2023-08-24 01:46:39.826026

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: agm005697477).

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 agm005697477
data_agm005697477
_cell_length_a     6.46521
_cell_length_b     6.46521
_cell_length_c     6.03035
_cell_angle_alpha  57.58441
_cell_angle_beta   57.58442
_cell_angle_gamma  60.00001
_cell_volume       171.44731
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22963 0.72361 0.81713 1.00000
  O2 O 0.72361 0.22963 0.81713 1.00000
  O3 O 0.22963 0.22963 0.81713 1.00000
  O4 O 0.27639 0.77037 0.18287 1.00000
  O5 O 0.77037 0.27639 0.18287 1.00000
  O6 O 0.77037 0.77037 0.18287 1.00000
  F1 F 0.24679 0.24679 0.25964 1.00000
  F2 F 0.75321 0.75321 0.74036 1.00000
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