P(HO)3
Alexandria ALEXAlex-ID: agm005228232 · Space group: Pna2_1 (#33)
Basic Information
Formula
P(HO)3
Alex-ID
agm005228232
Elements
3
Sites
56
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
679.94
ų
Cell a
7.7748
Å
Cell b
7.8041
Å
Cell c
11.2063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P(HO)3
P
8.00 · 14.3%
H
24.00 · 42.9%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.1219
eV/atom
Formation energy
-1.5628
eV/atom
Corrected total energy
-327.5442
eV
Raw total energy
-310.6892
eV
Electronic Structure
Indirect band gap
4.6516
eV
Direct band gap
4.8555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3_259_spg4
Decomposition
PH3O4 H2O P
Computed at
2024-10-05 01:11:49
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: agm005228232).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005228232
data_agm005228232
_cell_length_a 7.77482
_cell_length_b 7.80406
_cell_length_c 11.20627
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 679.94264
_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 0.99420 0.54993 0.38810 1.00000
P2 P 0.49420 0.45007 0.61190 1.00000
P3 P 0.49420 0.95007 0.88810 1.00000
P4 P 0.99420 0.04993 0.11190 1.00000
P5 P 0.48913 0.50585 0.13139 1.00000
P6 P 0.98913 0.49415 0.86861 1.00000
P7 P 0.98913 0.99415 0.63139 1.00000
P8 P 0.48913 0.00585 0.36861 1.00000
H1 H 0.77870 0.75034 0.41481 1.00000
H2 H 0.27870 0.24966 0.58519 1.00000
H3 H 0.27870 0.74966 0.91481 1.00000
H4 H 0.77870 0.25034 0.08519 1.00000
H5 H 0.91258 0.37426 0.23606 1.00000
H6 H 0.41258 0.62574 0.76394 1.00000
H7 H 0.41258 0.12574 0.73606 1.00000
H8 H 0.91258 0.87426 0.26394 1.00000
H9 H 0.94724 0.52531 0.59001 1.00000
H10 H 0.44724 0.47469 0.40999 1.00000
H11 H 0.44724 0.97469 0.09001 1.00000
H12 H 0.94724 0.02531 0.90999 1.00000
H13 H 0.64582 0.42349 0.28440 1.00000
H14 H 0.14582 0.57651 0.71560 1.00000
H15 H 0.14582 0.07651 0.78440 1.00000
H16 H 0.64582 0.92349 0.21560 1.00000
H17 H 0.21798 0.53745 0.07467 1.00000
H18 H 0.71798 0.46255 0.92533 1.00000
H19 H 0.71798 0.96255 0.57467 1.00000
H20 H 0.21798 0.03745 0.42533 1.00000
H21 H 0.49673 0.24410 0.03578 1.00000
H22 H 0.99673 0.75590 0.96422 1.00000
H23 H 0.99673 0.25590 0.53578 1.00000
H24 H 0.49673 0.74410 0.46422 1.00000
O1 O 0.90059 0.73948 0.38816 1.00000
O2 O 0.40059 0.26052 0.61184 1.00000
O3 O 0.40059 0.76052 0.88816 1.00000
O4 O 0.90059 0.23948 0.11184 1.00000
O5 O 0.86022 0.43856 0.30380 1.00000
O6 O 0.36022 0.56144 0.69620 1.00000
O7 O 0.36022 0.06144 0.80380 1.00000
O8 O 0.86022 0.93856 0.19620 1.00000
O9 O 0.91674 0.46698 0.51354 1.00000
O10 O 0.41674 0.53302 0.48646 1.00000
O11 O 0.41674 0.03302 0.01354 1.00000
O12 O 0.91674 0.96698 0.98646 1.00000
O13 O 0.51978 0.41971 0.26495 1.00000
O14 O 0.01978 0.58029 0.73505 1.00000
O15 O 0.01978 0.08029 0.76495 1.00000
O16 O 0.51978 0.91971 0.23505 1.00000
O17 O 0.28451 0.46191 0.12807 1.00000
O18 O 0.78451 0.53809 0.87193 1.00000
O19 O 0.78451 0.03809 0.62807 1.00000
O20 O 0.28451 0.96191 0.37193 1.00000
O21 O 0.57029 0.34938 0.04367 1.00000
O22 O 0.07029 0.65062 0.95633 1.00000
O23 O 0.07029 0.15062 0.54367 1.00000
O24 O 0.57029 0.84938 0.45633 1.00000
