Li2PH3O4
Alexandria ALEXAlex-ID: agm005285121 · Space group: P2_1/c (#14)
Basic Information
Formula
Li2PH3O4
Alex-ID
agm005285121
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
813.17
ų
Cell a
5.0548
Å
Cell b
9.1474
Å
Cell c
17.5925
Å
α angle
90.00
°
β angle
91.48
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2PH3O4
Li
16.00 · 20.0%
P
8.00 · 10.0%
H
24.00 · 30.0%
O
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0142
eV/atom
Formation energy
-2.0140
eV/atom
Corrected total energy
-471.4330
eV
Raw total energy
-448.9597
eV
Electronic Structure
Indirect band gap
5.8709
eV
Direct band gap
5.8931
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D4_124_spg14
Decomposition
LiP(HO2)2 PH3 Li3PO4 H2O
Computed at
2024-10-05 00:32:00
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: agm005285121).
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 agm005285121
data_agm005285121
_cell_length_a 5.05478
_cell_length_b 9.14737
_cell_length_c 17.59249
_cell_angle_alpha 90.00000
_cell_angle_beta 91.48433
_cell_angle_gamma 90.00000
_cell_volume 813.16675
_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
Li1 Li 0.32187 0.85457 0.95437 1.00000
Li2 Li 0.67813 0.35457 0.54563 1.00000
Li3 Li 0.67813 0.14543 0.04563 1.00000
Li4 Li 0.32187 0.64543 0.45437 1.00000
Li5 Li 0.31937 0.18141 0.88852 1.00000
Li6 Li 0.68063 0.68141 0.61148 1.00000
Li7 Li 0.68063 0.81859 0.11148 1.00000
Li8 Li 0.31937 0.31859 0.38852 1.00000
Li9 Li 0.80987 0.34486 0.94094 1.00000
Li10 Li 0.19013 0.84486 0.55906 1.00000
Li11 Li 0.19013 0.65514 0.05906 1.00000
Li12 Li 0.80987 0.15514 0.44094 1.00000
Li13 Li 0.80734 0.66857 0.94952 1.00000
Li14 Li 0.19266 0.16857 0.55048 1.00000
Li15 Li 0.19266 0.33143 0.05048 1.00000
Li16 Li 0.80734 0.83143 0.44952 1.00000
P1 P 0.30906 0.51320 0.90166 1.00000
P2 P 0.69094 0.01320 0.59834 1.00000
P3 P 0.69094 0.48680 0.09834 1.00000
P4 P 0.30906 0.98680 0.40166 1.00000
P5 P 0.80863 0.00108 0.89342 1.00000
P6 P 0.19137 0.50108 0.60658 1.00000
P7 P 0.19137 0.99892 0.10658 1.00000
P8 P 0.80863 0.49892 0.39342 1.00000
H1 H 0.72715 0.00662 0.81587 1.00000
H2 H 0.27285 0.50662 0.68413 1.00000
H3 H 0.27285 0.99338 0.18413 1.00000
H4 H 0.72715 0.49338 0.31587 1.00000
H5 H 0.44926 0.27511 0.75601 1.00000
H6 H 0.55074 0.77511 0.74399 1.00000
H7 H 0.55074 0.72489 0.24399 1.00000
H8 H 0.44926 0.22489 0.25601 1.00000
H9 H 0.13477 0.27568 0.76170 1.00000
H10 H 0.86523 0.77568 0.73830 1.00000
H11 H 0.86523 0.72432 0.23830 1.00000
H12 H 0.13477 0.22432 0.26170 1.00000
H13 H 0.20235 0.92393 0.80018 1.00000
H14 H 0.79765 0.42393 0.69982 1.00000
H15 H 0.79765 0.07607 0.19982 1.00000
H16 H 0.20235 0.57607 0.30018 1.00000
H17 H 0.25786 0.94686 0.71349 1.00000
H18 H 0.74214 0.44686 0.78651 1.00000
H19 H 0.74214 0.05314 0.28651 1.00000
H20 H 0.25786 0.55314 0.21349 1.00000
H21 H 0.20982 0.52639 0.82619 1.00000
H22 H 0.79018 0.02639 0.67381 1.00000
H23 H 0.79018 0.47361 0.17381 1.00000
H24 H 0.20982 0.97361 0.32619 1.00000
O1 O 0.19675 0.36901 0.93401 1.00000
O2 O 0.80325 0.86901 0.56599 1.00000
O3 O 0.80325 0.63099 0.06599 1.00000
O4 O 0.19675 0.13099 0.43401 1.00000
O5 O 0.61278 0.50899 0.89770 1.00000
O6 O 0.38722 0.00899 0.60230 1.00000
O7 O 0.38722 0.49101 0.10230 1.00000
O8 O 0.61278 0.99101 0.39770 1.00000
O9 O 0.20382 0.64734 0.94482 1.00000
O10 O 0.79618 0.14734 0.55518 1.00000
O11 O 0.79618 0.35266 0.05518 1.00000
O12 O 0.20382 0.85266 0.44482 1.00000
O13 O 0.69048 0.86322 0.92793 1.00000
O14 O 0.30952 0.36322 0.57207 1.00000
O15 O 0.30952 0.13678 0.07207 1.00000
O16 O 0.69048 0.63678 0.42793 1.00000
O17 O 0.11401 0.99852 0.89426 1.00000
O18 O 0.88599 0.49852 0.60574 1.00000
O19 O 0.88599 0.00148 0.10574 1.00000
O20 O 0.11401 0.50148 0.39426 1.00000
O21 O 0.69455 0.14185 0.92906 1.00000
O22 O 0.30545 0.64185 0.57094 1.00000
O23 O 0.30545 0.85815 0.07094 1.00000
O24 O 0.69455 0.35815 0.42906 1.00000
O25 O 0.29661 0.22193 0.77675 1.00000
O26 O 0.70339 0.72193 0.72325 1.00000
O27 O 0.70339 0.77807 0.22325 1.00000
O28 O 0.29661 0.27807 0.27675 1.00000
O29 O 0.22477 0.87073 0.75156 1.00000
O30 O 0.77523 0.37073 0.74844 1.00000
O31 O 0.77523 0.12927 0.24844 1.00000
O32 O 0.22477 0.62927 0.25156 1.00000
