LaP4HO12
Alexandria ALEXAlex-ID: agm006752676 · Space group: P2_1/c (#14)
Basic Information
Formula
LaP4HO12
Alex-ID
agm006752676
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,036.42
ų
Cell a
10.2254
Å
Cell b
7.3647
Å
Cell c
14.1058
Å
α angle
90.00
°
β angle
102.67
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaP4HO12
La
4.00 · 5.6%
P
16.00 · 22.2%
H
4.00 · 5.6%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7996
eV/atom
Corrected total energy
-558.7950
eV
Raw total energy
-525.0851
eV
Electronic Structure
Indirect band gap
5.2831
eV
Direct band gap
5.2881
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0030
μB
Additional Information
Prototype ID
ABC4D12_48_spg14
Decomposition
LaP4HO12
Computed at
2024-12-10 02:39:48
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: agm006752676).
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 agm006752676
data_agm006752676
_cell_length_a 10.22544
_cell_length_b 7.36470
_cell_length_c 14.10575
_cell_angle_alpha 90.00000
_cell_angle_beta 102.66566
_cell_angle_gamma 90.00000
_cell_volume 1036.41733
_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
La1 La 0.05814 0.06584 0.72954 1.00000
La2 La 0.44186 0.56584 0.27046 1.00000
La3 La 0.94186 0.93416 0.27046 1.00000
La4 La 0.55814 0.43416 0.72954 1.00000
P1 P 0.29163 0.78881 0.61353 1.00000
P2 P 0.20837 0.28881 0.38647 1.00000
P3 P 0.70837 0.21119 0.38647 1.00000
P4 P 0.79163 0.71119 0.61353 1.00000
P5 P 0.20979 0.40307 0.58809 1.00000
P6 P 0.29021 0.90307 0.41191 1.00000
P7 P 0.79021 0.59693 0.41191 1.00000
P8 P 0.70979 0.09693 0.58809 1.00000
P9 P 0.13661 0.68502 0.90166 1.00000
P10 P 0.36339 0.18502 0.09834 1.00000
P11 P 0.86339 0.31498 0.09834 1.00000
P12 P 0.63661 0.81498 0.90166 1.00000
P13 P 0.31093 0.36020 0.90220 1.00000
P14 P 0.18907 0.86020 0.09780 1.00000
P15 P 0.68907 0.63980 0.09780 1.00000
P16 P 0.81093 0.13980 0.90220 1.00000
H1 H 0.45846 0.85375 0.78967 1.00000
H2 H 0.04154 0.35375 0.21033 1.00000
H3 H 0.54154 0.14625 0.21033 1.00000
H4 H 0.95846 0.64625 0.78967 1.00000
O1 O 0.35633 0.35585 0.61571 1.00000
O2 O 0.14367 0.85585 0.38429 1.00000
O3 O 0.64367 0.64415 0.38429 1.00000
O4 O 0.85633 0.14415 0.61571 1.00000
O5 O 0.20553 0.94229 0.63391 1.00000
O6 O 0.29447 0.44229 0.36609 1.00000
O7 O 0.79447 0.05771 0.36609 1.00000
O8 O 0.70553 0.55771 0.63391 1.00000
O9 O 0.10492 0.77294 0.99749 1.00000
O10 O 0.39508 0.27294 0.00251 1.00000
O11 O 0.89508 0.22706 0.00251 1.00000
O12 O 0.60492 0.72706 0.99749 1.00000
O13 O 0.18270 0.82153 0.83835 1.00000
O14 O 0.31730 0.32153 0.16165 1.00000
O15 O 0.81730 0.17847 0.16165 1.00000
O16 O 0.68270 0.67847 0.83835 1.00000
O17 O 0.40919 0.73084 0.69303 1.00000
O18 O 0.09081 0.23084 0.30697 1.00000
O19 O 0.59081 0.26916 0.30697 1.00000
O20 O 0.90919 0.76916 0.69303 1.00000
O21 O 0.35389 0.83488 0.52087 1.00000
O22 O 0.14611 0.33488 0.47913 1.00000
O23 O 0.64611 0.16512 0.47913 1.00000
O24 O 0.85389 0.66512 0.52087 1.00000
O25 O 0.11839 0.33813 0.65046 1.00000
O26 O 0.38161 0.83813 0.34954 1.00000
O27 O 0.88161 0.66187 0.34954 1.00000
O28 O 0.61839 0.16187 0.65046 1.00000
O29 O 0.41123 0.42269 0.84690 1.00000
O30 O 0.08877 0.92269 0.15310 1.00000
O31 O 0.58877 0.57731 0.15310 1.00000
O32 O 0.91123 0.07731 0.84690 1.00000
O33 O 0.24544 0.53611 0.94526 1.00000
O34 O 0.25456 0.03611 0.05474 1.00000
O35 O 0.75456 0.46389 0.05474 1.00000
O36 O 0.74544 0.96389 0.94526 1.00000
O37 O 0.20046 0.23440 0.85723 1.00000
O38 O 0.29954 0.73440 0.14277 1.00000
O39 O 0.79954 0.76560 0.14277 1.00000
O40 O 0.70046 0.26560 0.85723 1.00000
O41 O 0.19303 0.62069 0.57685 1.00000
O42 O 0.30697 0.12069 0.42315 1.00000
O43 O 0.80697 0.37931 0.42315 1.00000
O44 O 0.69303 0.87931 0.57685 1.00000
O45 O 0.50561 0.91631 0.85283 1.00000
O46 O 0.99439 0.41631 0.14717 1.00000
O47 O 0.49439 0.08369 0.14717 1.00000
O48 O 0.00561 0.58369 0.85283 1.00000
