P2H8O9
Alexandria ALEXAlex-ID: agm005223758 · Space group: P2_1/c (#14)
Basic Information
Formula
P2H8O9
Alex-ID
agm005223758
Elements
3
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
741.20
ų
Cell a
12.9449
Å
Cell b
7.6102
Å
Cell c
8.0120
Å
α angle
69.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2H8O9
P
8.00 · 10.5%
H
32.00 · 42.1%
O
36.00 · 47.4%
Energy & Stability
Energy above hull
0.0016
eV/atom
Formation energy
-1.8490
eV/atom
Corrected total energy
-465.9687
eV
Raw total energy
-440.6863
eV
Electronic Structure
Indirect band gap
5.5772
eV
Direct band gap
5.5891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B8C9_5_spg14
Decomposition
PH3O4 H2O
Computed at
2023-04-30 00:41:13.477895
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: agm005223758).
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 agm005223758
data_agm005223758
_cell_length_a 12.94492
_cell_length_b 7.61018
_cell_length_c 8.01202
_cell_angle_alpha 69.89589
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 741.19718
_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 0.36536 0.35976 0.08114 1.00000
P2 P 0.86536 0.64024 0.41886 1.00000
P3 P 0.63464 0.64024 0.91886 1.00000
P4 P 0.13464 0.35976 0.58114 1.00000
P5 P 0.10510 0.74497 0.94519 1.00000
P6 P 0.60510 0.25503 0.55481 1.00000
P7 P 0.89490 0.25503 0.05481 1.00000
P8 P 0.39490 0.74497 0.44519 1.00000
H1 H 0.41793 0.88245 0.90915 1.00000
H2 H 0.91793 0.11755 0.59085 1.00000
H3 H 0.58207 0.11755 0.09085 1.00000
H4 H 0.08207 0.88245 0.40915 1.00000
H5 H 0.29993 0.40416 0.58658 1.00000
H6 H 0.79993 0.59584 0.91342 1.00000
H7 H 0.70007 0.59584 0.41342 1.00000
H8 H 0.20007 0.40416 0.08658 1.00000
H9 H 0.37216 0.55257 0.79466 1.00000
H10 H 0.87216 0.44743 0.70534 1.00000
H11 H 0.62784 0.44743 0.20534 1.00000
H12 H 0.12784 0.55257 0.29466 1.00000
H13 H 0.39803 0.12376 0.97718 1.00000
H14 H 0.89803 0.87624 0.52282 1.00000
H15 H 0.60197 0.87624 0.02282 1.00000
H16 H 0.10197 0.12376 0.47718 1.00000
H17 H 0.11054 0.05511 0.24127 1.00000
H18 H 0.61054 0.94489 0.25873 1.00000
H19 H 0.88946 0.94489 0.75873 1.00000
H20 H 0.38946 0.05511 0.74127 1.00000
H21 H 0.25674 0.93128 0.40798 1.00000
H22 H 0.75674 0.06872 0.09202 1.00000
H23 H 0.74326 0.06872 0.59202 1.00000
H24 H 0.24326 0.93128 0.90798 1.00000
H25 H 0.39161 0.58916 0.25622 1.00000
H26 H 0.89161 0.41084 0.24378 1.00000
H27 H 0.60839 0.41084 0.74378 1.00000
H28 H 0.10839 0.58916 0.75622 1.00000
H29 H 0.45384 0.26466 0.42161 1.00000
H30 H 0.95384 0.73534 0.07839 1.00000
H31 H 0.54616 0.73534 0.57839 1.00000
H32 H 0.04616 0.26466 0.92161 1.00000
O1 O 0.75072 0.70296 0.91009 1.00000
O2 O 0.48961 0.19729 0.54101 1.00000
O3 O 0.01039 0.19729 0.04101 1.00000
O4 O 0.51039 0.80271 0.45899 1.00000
O5 O 0.09666 0.39195 0.74693 1.00000
O6 O 0.59666 0.60805 0.75307 1.00000
O7 O 0.12987 0.98928 0.36633 1.00000
O8 O 0.40334 0.39195 0.24693 1.00000
O9 O 0.07113 0.19825 0.54961 1.00000
O10 O 0.57113 0.80175 0.95039 1.00000
O11 O 0.92887 0.80175 0.45039 1.00000
O12 O 0.42887 0.19825 0.04960 1.00000
O13 O 0.12158 0.54962 0.42373 1.00000
O14 O 0.62158 0.45038 0.07627 1.00000
O15 O 0.87842 0.45038 0.57627 1.00000
O16 O 0.37842 0.54962 0.92373 1.00000
O17 O 0.25072 0.29704 0.58991 1.00000
O18 O 0.98961 0.80271 0.95899 1.00000
O19 O 0.74928 0.70296 0.41009 1.00000
O20 O 0.24928 0.29704 0.08991 1.00000
O21 O 0.12048 0.72145 0.76062 1.00000
O22 O 0.62048 0.27855 0.73938 1.00000
O23 O 0.87952 0.27855 0.23938 1.00000
O24 O 0.37952 0.72145 0.26062 1.00000
O25 O 0.16763 0.92339 0.93839 1.00000
O26 O 0.66763 0.07661 0.56161 1.00000
O27 O 0.83237 0.07661 0.06161 1.00000
O28 O 0.33237 0.92339 0.43839 1.00000
O29 O 0.13379 0.56888 0.09891 1.00000
O30 O 0.63379 0.43112 0.40109 1.00000
O31 O 0.86621 0.43112 0.90109 1.00000
O32 O 0.36621 0.56888 0.59891 1.00000
O33 O 0.37013 0.98928 0.86633 1.00000
O34 O 0.87013 0.01072 0.63367 1.00000
O35 O 0.62987 0.01072 0.13367 1.00000
O36 O 0.90334 0.60805 0.25307 1.00000
