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Pa4O7F3

Alexandria ALEX

Alex-ID: agm005694320 · Space group: P-1 (#2)

Basic Information

Formula
Pa4O7F3
Alex-ID
agm005694320
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.27
ų
Cell a
4.3378
Å
Cell b
7.3263
Å
Cell c
9.5068
Å
α angle
62.23
°
β angle
77.11
°
γ angle
60.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4O7F3
Pa
4.00 · 28.6%
O
7.00 · 50.0%
F
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
-3.8790
eV/atom
Corrected total energy
-131.2696
eV
Raw total energy
-126.3536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
13.5907
Total magnetisation
3.0484
μB

Additional Information

Prototype ID

A3B4C7_59_spg2

Decomposition

Pa3O7F PaO2 PaF4

Computed at

2023-06-29 20:29:49.391810

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: agm005694320).

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 agm005694320
data_agm005694320
_cell_length_a     4.33785
_cell_length_b     7.32630
_cell_length_c     9.50677
_cell_angle_alpha  62.22706
_cell_angle_beta   77.11024
_cell_angle_gamma  60.76545
_cell_volume       233.27020
_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 0.81922 0.32822 0.16941 1.00000
  Pa2 Pa 0.18078 0.67178 0.83059 1.00000
  Pa3 Pa 0.94889 0.76077 0.23542 1.00000
  Pa4 Pa 0.05111 0.23923 0.76458 1.00000
  O1 O 0.15279 0.99730 0.67102 1.00000
  O2 O 0.44124 0.40668 0.73863 1.00000
  O3 O 0.78976 0.49961 0.88836 1.00000
  O4 O 0.84721 0.00270 0.32898 1.00000
  O5 O 0.21024 0.50039 0.11164 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.55876 0.59332 0.26137 1.00000
  F1 F 0.38456 0.07175 0.14365 1.00000
  F2 F 0.61544 0.92825 0.85635 1.00000
  F3 F 0.00000 0.50000 0.50000 1.00000
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