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PHF

Alexandria ALEX

Alex-ID: agm002077458 · Space group: Pm (#6)

Basic Information

Formula
PHF
Alex-ID
agm002077458
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
94.94
ų
Cell a
3.4812
Å
Cell b
5.1196
Å
Cell c
5.3841
Å
α angle
98.32
°
β angle
90.36
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PHF
P
2.00 · 33.3%
H
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-1.1482
eV/atom
Corrected total energy
-27.0297
eV
Raw total energy
-27.0297
eV

Electronic Structure

Indirect band gap
3.1887
eV
Direct band gap
3.3720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5456_spg6

Decomposition

PH3F2 P PF3

Computed at

2021-11-09 05:51:38.388665

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: agm002077458).

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 agm002077458
data_agm002077458
_cell_length_a     3.48121
_cell_length_b     5.11955
_cell_length_c     5.38406
_cell_angle_alpha  98.32476
_cell_angle_beta   90.35928
_cell_angle_gamma  90.61786
_cell_volume       94.93662
_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 0.43940 0.04006 0.90750 1.00000
  P2 P 0.94204 0.27143 0.79901 1.00000
  H1 H 0.94523 0.49198 0.66922 1.00000
  H2 H 0.44375 0.16585 0.16073 1.00000
  F1 F 0.94761 0.48427 0.06971 1.00000
  F2 F 0.93588 0.08187 0.51050 1.00000
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