P2HCl3OF6
Alexandria ALEXAlex-ID: agm006348317 · Space group: Pnma (#62)
Basic Information
Formula
P2HCl3OF6
Alex-ID
agm006348317
Elements
5
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
940.59
ų
Cell a
8.3729
Å
Cell b
8.6403
Å
Cell c
13.0015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2HCl3OF6
P
8.00 · 15.4%
H
4.00 · 7.7%
Cl
12.00 · 23.1%
O
4.00 · 7.7%
F
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2725
eV/atom
Corrected total energy
-243.3776
eV
Raw total energy
-240.5684
eV
Electronic Structure
Indirect band gap
5.1383
eV
Direct band gap
5.1383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4102
μB
Additional Information
Prototype ID
ABC2D3E6_21_spg62
Decomposition
P2HCl3OF6
Computed at
2025-02-05 12:46:52
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: agm006348317).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006348317
data_agm006348317
_cell_length_a 8.37294
_cell_length_b 8.64030
_cell_length_c 13.00153
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 940.59171
_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 0.79979 0.25000 0.55468 1.00000
P2 P 0.29979 0.75000 0.94532 1.00000
P3 P 0.20021 0.75000 0.44532 1.00000
P4 P 0.70021 0.25000 0.05468 1.00000
P5 P 0.28471 0.25000 0.77412 1.00000
P6 P 0.78471 0.75000 0.72588 1.00000
P7 P 0.71529 0.75000 0.22588 1.00000
P8 P 0.21529 0.25000 0.27412 1.00000
H1 H 0.47070 0.25000 0.90332 1.00000
H2 H 0.97070 0.75000 0.59668 1.00000
H3 H 0.52930 0.75000 0.09668 1.00000
H4 H 0.02930 0.25000 0.40332 1.00000
Cl1 Cl 0.11071 0.25000 0.87507 1.00000
Cl2 Cl 0.61071 0.75000 0.62493 1.00000
Cl3 Cl 0.88929 0.75000 0.12493 1.00000
Cl4 Cl 0.38929 0.25000 0.37507 1.00000
Cl5 Cl 0.26314 0.06715 0.68569 1.00000
Cl6 Cl 0.76314 0.93285 0.81431 1.00000
Cl7 Cl 0.73686 0.56715 0.31431 1.00000
Cl8 Cl 0.23686 0.43285 0.18569 1.00000
Cl9 Cl 0.73686 0.93285 0.31431 1.00000
Cl10 Cl 0.23686 0.06715 0.18569 1.00000
Cl11 Cl 0.26314 0.43285 0.68569 1.00000
Cl12 Cl 0.76314 0.56715 0.81431 1.00000
O1 O 0.44982 0.25000 0.82413 1.00000
O2 O 0.94982 0.75000 0.67587 1.00000
O3 O 0.55018 0.75000 0.17587 1.00000
O4 O 0.05018 0.25000 0.32413 1.00000
F1 F 0.74133 0.25000 0.43428 1.00000
F2 F 0.24133 0.75000 0.06572 1.00000
F3 F 0.25867 0.75000 0.56572 1.00000
F4 F 0.75867 0.25000 0.93428 1.00000
F5 F 0.99438 0.25000 0.50977 1.00000
F6 F 0.49438 0.75000 0.99023 1.00000
F7 F 0.00562 0.75000 0.49023 1.00000
F8 F 0.50562 0.25000 0.00977 1.00000
F9 F 0.61788 0.25000 0.59542 1.00000
F10 F 0.11788 0.75000 0.90458 1.00000
F11 F 0.38212 0.75000 0.40458 1.00000
F12 F 0.88212 0.25000 0.09542 1.00000
F13 F 0.87256 0.25000 0.67024 1.00000
F14 F 0.37256 0.75000 0.82976 1.00000
F15 F 0.12744 0.75000 0.32976 1.00000
F16 F 0.62744 0.25000 0.17024 1.00000
F17 F 0.80585 0.06165 0.55250 1.00000
F18 F 0.30585 0.93835 0.94750 1.00000
F19 F 0.19415 0.56165 0.44750 1.00000
F20 F 0.69415 0.43835 0.05250 1.00000
F21 F 0.19415 0.93835 0.44750 1.00000
F22 F 0.69415 0.06165 0.05250 1.00000
F23 F 0.80585 0.43835 0.55250 1.00000
F24 F 0.30585 0.56165 0.94750 1.00000
