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PrOF3

Alexandria ALEX

Alex-ID: agm005809299 · Space group: Cmce (#64)

Basic Information

Formula
PrOF3
Alex-ID
agm005809299
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
465.83
ų
Cell a
7.4906
Å
Cell b
8.1686
Å
Cell c
8.1526
Å
α angle
110.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrOF3
Pr
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-3.5258
eV/atom
Corrected total energy
-126.5309
eV
Raw total energy
-123.7217
eV

Electronic Structure

Indirect band gap
2.2059
eV
Direct band gap
2.2059
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_8603_spg14

Decomposition

O3F PrO9 PrF3

Computed at

2023-07-08 09:12:21.885609

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: agm005809299).

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 agm005809299
data_agm005809299
_cell_length_a     7.49058
_cell_length_b     8.16857
_cell_length_c     8.15263
_cell_angle_alpha  110.96114
_cell_angle_beta   90.00010
_cell_angle_gamma  89.99992
_cell_volume       465.82704
_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
  Pr1 Pr 0.74998 0.47865 0.52270 1.00000
  Pr2 Pr 0.25002 0.52135 0.47730 1.00000
  Pr3 Pr 0.24998 0.02135 0.97730 1.00000
  Pr4 Pr 0.75002 0.97865 0.02270 1.00000
  O1 O 0.91796 0.50195 0.99747 1.00000
  O2 O 0.08204 0.49805 0.00253 1.00000
  O3 O 0.41796 0.99805 0.50253 1.00000
  O4 O 0.58204 0.00195 0.49747 1.00000
  F1 F 0.74916 0.21715 0.28431 1.00000
  F2 F 0.25084 0.78285 0.71569 1.00000
  F3 F 0.24916 0.28285 0.21569 1.00000
  F4 F 0.75084 0.71715 0.78431 1.00000
  F5 F 0.52968 0.59469 0.39527 1.00000
  F6 F 0.47032 0.40531 0.60473 1.00000
  F7 F 0.02968 0.90531 0.10473 1.00000
  F8 F 0.97032 0.09469 0.89527 1.00000
  F9 F 0.97038 0.60391 0.40459 1.00000
  F10 F 0.02962 0.39609 0.59541 1.00000
  F11 F 0.47038 0.89609 0.09541 1.00000
  F12 F 0.52962 0.10391 0.90459 1.00000
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