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P2F13

Alexandria ALEX

Alex-ID: agm003285698 · Space group: P-1 (#2)

Basic Information

Formula
P2F13
Alex-ID
agm003285698
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.61
ų
Cell a
5.0593
Å
Cell b
6.1568
Å
Cell c
7.3567
Å
α angle
115.65
°
β angle
93.60
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2F13
P
2.00 · 13.3%
F
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3626
eV/atom
Corrected total energy
-64.7262
eV
Raw total energy
-64.7262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.1358
Total magnetisation
1.2263
μB

Additional Information

Prototype ID

A2B13_2_spg2

Decomposition

P2F13

Computed at

2022-01-14 11:32:46.994473

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: agm003285698).

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 agm003285698
data_agm003285698
_cell_length_a     5.05927
_cell_length_b     6.15676
_cell_length_c     7.35673
_cell_angle_alpha  115.65072
_cell_angle_beta   93.59686
_cell_angle_gamma  97.99962
_cell_volume       202.60915
_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
  P1 P 0.82738 0.85221 0.72362 1.00000
  P2 P 0.17262 0.14779 0.27638 1.00000
  F1 F 0.61524 0.56090 0.07332 1.00000
  F2 F 0.38476 0.43910 0.92668 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.12045 0.92448 0.67160 1.00000
  F5 F 0.87955 0.07552 0.32840 1.00000
  F6 F 0.90897 0.60612 0.71688 1.00000
  F7 F 0.09103 0.39388 0.28312 1.00000
  F8 F 0.68291 0.72991 0.49746 1.00000
  F9 F 0.31709 0.27009 0.50254 1.00000
  F10 F 0.56225 0.80514 0.81981 1.00000
  F11 F 0.43775 0.19486 0.18019 1.00000
  F12 F 0.77600 0.12364 0.77646 1.00000
  F13 F 0.22400 0.87636 0.22354 1.00000
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