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Pa(OF3)2

Alexandria ALEX

Alex-ID: agm005772008 · Space group: C2/c (#15)

Basic Information

Formula
Pa(OF3)2
Alex-ID
agm005772008
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.31
ų
Cell a
4.9888
Å
Cell b
7.7731
Å
Cell c
7.7731
Å
α angle
73.02
°
β angle
72.07
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(OF3)2
Pa
2.00 · 11.1%
O
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5704
eV/atom
Formation energy
-2.4312
eV/atom
Corrected total energy
-99.6384
eV
Raw total energy
-96.8293
eV

Electronic Structure

Indirect band gap
0.8579
eV
Direct band gap
0.8645
eV
DOS at Fermi level
-0.1328
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C6_1140_spg15

Decomposition

O2F PaF5

Computed at

2023-07-09 01:36:29.934829

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: agm005772008).

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 agm005772008
data_agm005772008
_cell_length_a     4.98884
_cell_length_b     7.77308
_cell_length_c     7.77308
_cell_angle_alpha  73.01734
_cell_angle_beta   72.07340
_cell_angle_gamma  72.07338
_cell_volume       266.30964
_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
  Pa1 Pa 0.25000 0.17492 0.82508 1.00000
  Pa2 Pa 0.75000 0.82508 0.17492 1.00000
  O1 O 0.33347 0.70412 0.69302 1.00000
  O2 O 0.16653 0.30698 0.29588 1.00000
  O3 O 0.66653 0.29588 0.30698 1.00000
  O4 O 0.83347 0.69302 0.70412 1.00000
  F1 F 0.44651 0.70775 0.41046 1.00000
  F2 F 0.05349 0.58954 0.29225 1.00000
  F3 F 0.55349 0.29225 0.58954 1.00000
  F4 F 0.94651 0.41046 0.70775 1.00000
  F5 F 0.79146 0.94099 0.37345 1.00000
  F6 F 0.70854 0.62655 0.05901 1.00000
  F7 F 0.20854 0.05901 0.62655 1.00000
  F8 F 0.29146 0.37345 0.94099 1.00000
  F9 F 0.16473 0.84863 0.96968 1.00000
  F10 F 0.33527 0.03032 0.15137 1.00000
  F11 F 0.83527 0.15137 0.03032 1.00000
  F12 F 0.66473 0.96968 0.84863 1.00000
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