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PdO2F3

Alexandria ALEX

Alex-ID: agm005666185 · Space group: Cmmm (#65)

Basic Information

Formula
PdO2F3
Alex-ID
agm005666185
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.67
ų
Cell a
6.9319
Å
Cell b
6.9319
Å
Cell c
6.3838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdO2F3
Pd
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7594
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-44.3377
eV
Raw total energy
-41.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
8.7960
Total magnetisation
-0.0072
μB

Additional Information

Prototype ID

AB2C3_1019_spg65

Decomposition

PdO2F5 Pd(OF)2

Computed at

2023-09-03 03:12:26.169071

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: agm005666185).

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 agm005666185
data_agm005666185
_cell_length_a     6.93193
_cell_length_b     6.93193
_cell_length_c     6.38380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.63300
_cell_volume       159.67024
_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
  Pd1 Pd 0.99993 0.99993 0.25000 1.00000
  Pd2 Pd 0.00007 0.00007 0.75000 1.00000
  O1 O 0.24902 0.75277 0.25000 1.00000
  O2 O 0.24723 0.75098 0.75000 1.00000
  O3 O 0.75277 0.24902 0.25000 1.00000
  O4 O 0.75098 0.24723 0.75000 1.00000
  F1 F 0.50007 0.50007 0.75000 1.00000
  F2 F 0.49993 0.49993 0.25000 1.00000
  F3 F 0.90514 0.09486 0.00000 1.00000
  F4 F 0.09486 0.90514 0.50000 1.00000
  F5 F 0.90514 0.09486 0.50000 1.00000
  F6 F 0.09486 0.90514 0.00000 1.00000
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