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P2H7F

Alexandria ALEX

Alex-ID: agm006196316 · Space group: P1 (#1)

Basic Information

Formula
P2H7F
Alex-ID
agm006196316
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.46
ų
Cell a
7.7777
Å
Cell b
6.2314
Å
Cell c
6.0703
Å
α angle
65.64
°
β angle
46.21
°
γ angle
46.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H7F
P
2.00 · 20.0%
H
7.00 · 70.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.4648
eV/atom
Corrected total energy
-39.5660
eV
Raw total energy
-39.5660
eV

Electronic Structure

Indirect band gap
3.8746
eV
Direct band gap
3.8746
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1399_spg1

Decomposition

HF PH3

Computed at

2024-02-01 09:20:09

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: agm006196316).

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 agm006196316
data_agm006196316
_cell_length_a     7.77767
_cell_length_b     6.23138
_cell_length_c     6.07032
_cell_angle_alpha  65.63840
_cell_angle_beta   46.20653
_cell_angle_gamma  46.00841
_cell_volume       151.46296
_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 0.59369 0.94673 0.94630 1.00000
  P2 P 0.20202 0.33095 0.32129 1.00000
  H1 H 0.84302 0.20754 0.20471 1.00000
  H2 H 0.48942 0.77445 0.09842 1.00000
  H3 H 0.95962 0.08050 0.08073 1.00000
  H4 H 0.02665 0.75746 0.75944 1.00000
  H5 H 0.32646 0.17536 0.48125 1.00000
  H6 H 0.49453 0.07802 0.76589 1.00000
  H7 H 0.33946 0.47313 0.16038 1.00000
  F1 F 0.22515 0.67586 0.68158 1.00000
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