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PmO2F3

Alexandria ALEX

Alex-ID: agm005695050 · Space group: C2/c (#15)

Basic Information

Formula
PmO2F3
Alex-ID
agm005695050
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.10
ų
Cell a
6.3843
Å
Cell b
6.3843
Å
Cell c
5.5332
Å
α angle
70.64
°
β angle
70.64
°
γ angle
55.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmO2F3
Pm
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8618
eV/atom
Formation energy
-2.1442
eV/atom
Corrected total energy
-63.5872
eV
Raw total energy
-60.7781
eV

Electronic Structure

Indirect band gap
0.2624
eV
Direct band gap
0.3065
eV
DOS at Fermi level
0.6039
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

O2F PmO8 PmF3

Computed at

2023-09-03 04:09:35.252535

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: agm005695050).

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 agm005695050
data_agm005695050
_cell_length_a     6.38425
_cell_length_b     6.38425
_cell_length_c     5.53317
_cell_angle_alpha  70.63591
_cell_angle_beta   70.63591
_cell_angle_gamma  55.38700
_cell_volume       172.10384
_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
  Pm1 Pm 0.78015 0.21985 0.25000 1.00000
  Pm2 Pm 0.21985 0.78015 0.75000 1.00000
  O1 O 0.67963 0.64353 0.35763 1.00000
  O2 O 0.64353 0.67963 0.85763 1.00000
  O3 O 0.35647 0.32037 0.14237 1.00000
  O4 O 0.32037 0.35647 0.64237 1.00000
  F1 F 0.62587 0.37413 0.75000 1.00000
  F2 F 0.37413 0.62587 0.25000 1.00000
  F3 F 0.11652 0.12986 0.90493 1.00000
  F4 F 0.87014 0.88348 0.59507 1.00000
  F5 F 0.12986 0.11652 0.40493 1.00000
  F6 F 0.88348 0.87014 0.09507 1.00000
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