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Pa5(O6F)2

Alexandria ALEX

Alex-ID: agm005644719 · Space group: C2/m (#12)

Basic Information

Formula
Pa5(O6F)2
Alex-ID
agm005644719
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.72
ų
Cell a
5.3575
Å
Cell b
6.6263
Å
Cell c
8.7378
Å
α angle
82.53
°
β angle
89.53
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(O6F)2
Pa
5.00 · 26.3%
O
12.00 · 63.2%
F
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-3.9088
eV/atom
Corrected total energy
-184.1011
eV
Raw total energy
-175.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
6.0482
Total magnetisation
0.9334
μB

Additional Information

Prototype ID

A2B5C12_466_spg12

Decomposition

PaO6 PaO2F5 Pa3O7F

Computed at

2023-06-26 07:27:21.971527

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: agm005644719).

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 agm005644719
data_agm005644719
_cell_length_a     5.35745
_cell_length_b     6.62626
_cell_length_c     8.73781
_cell_angle_alpha  82.52694
_cell_angle_beta   89.52586
_cell_angle_gamma  113.82410
_cell_volume       280.71648
_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 0.28674 0.57807 0.65600 1.00000
  Pa2 Pa 0.42752 0.84725 0.21671 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.57248 0.15275 0.78329 1.00000
  Pa5 Pa 0.71326 0.42193 0.34400 1.00000
  O1 O 0.79964 0.11894 0.30163 1.00000
  O2 O 0.94914 0.41656 0.82300 1.00000
  O3 O 0.45278 0.41336 0.82418 1.00000
  O4 O 0.10299 0.71085 0.44137 1.00000
  O5 O 0.60854 0.71056 0.44133 1.00000
  O6 O 0.67465 0.88046 0.69831 1.00000
  O7 O 0.32535 0.11954 0.30169 1.00000
  O8 O 0.89701 0.28915 0.55863 1.00000
  O9 O 0.39146 0.28944 0.55867 1.00000
  O10 O 0.05086 0.58344 0.17700 1.00000
  O11 O 0.54722 0.58664 0.17582 1.00000
  O12 O 0.20036 0.88106 0.69837 1.00000
  F1 F 0.72703 0.00249 0.99871 1.00000
  F2 F 0.27297 0.99751 0.00129 1.00000
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