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CaP2F6

Alexandria ALEX

Alex-ID: agm097185887 · Space group: C2 (#5)

Basic Information

Formula
CaP2F6
Alex-ID
agm097185887
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
155.19
ų
Cell a
4.3782
Å
Cell b
4.3784
Å
Cell c
8.1295
Å
α angle
89.33
°
β angle
90.67
°
γ angle
95.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP2F6
Ca
1.00 · 11.1%
P
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2592
eV/atom
Formation energy
-2.7503
eV/atom
Corrected total energy
-46.0982
eV
Raw total energy
-46.0982
eV

Electronic Structure

Indirect band gap
2.4180
eV
Direct band gap
2.4180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1777_spg12

Decomposition

PF3 P CaF2

Computed at

2025-04-06 22:27:17

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: agm097185887).

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 agm097185887
data_agm097185887
_cell_length_a     4.37820
_cell_length_b     4.37839
_cell_length_c     8.12952
_cell_angle_alpha  89.32625
_cell_angle_beta   90.66953
_cell_angle_gamma  95.15347
_cell_volume       155.18902
_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
  Ca1 Ca 0.50102 0.50101 0.75000 1.00000
  P1 P 0.20919 0.05161 0.11772 1.00000
  P2 P 0.05165 0.20918 0.38228 1.00000
  F1 F 0.32457 0.39878 0.04961 1.00000
  F2 F 0.39881 0.32462 0.45040 1.00000
  F3 F 0.50845 0.99822 0.81407 1.00000
  F4 F 0.54251 0.96561 0.18573 1.00000
  F5 F 0.99821 0.50845 0.68590 1.00000
  F6 F 0.96559 0.54253 0.31429 1.00000
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