LaP5O14
Alexandria ALEXAlex-ID: agm003277151 · Space group: Pmna (#53)
Basic Information
Formula
LaP5O14
Alex-ID
agm003277151
Elements
3
Sites
80
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
1,103.63
ų
Cell a
8.9467
Å
Cell b
9.2819
Å
Cell c
13.2900
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaP5O14
La
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8424
eV/atom
Corrected total energy
-632.9568
eV
Raw total energy
-593.6286
eV
Electronic Structure
Indirect band gap
5.0641
eV
Direct band gap
5.0651
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0011
μB
Additional Information
Prototype ID
AB5C14_0_spg53
Decomposition
LaP5O14
Computed at
2022-05-08 18:38:13.740419
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: agm003277151).
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 agm003277151
data_agm003277151
_cell_length_a 8.94668
_cell_length_b 9.28189
_cell_length_c 13.28999
_cell_angle_alpha 90.00000
_cell_angle_beta 90.09560
_cell_angle_gamma 90.00000
_cell_volume 1103.62680
_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 0.22231 0.68726 0.00020 1.00000
La2 La 0.77769 0.18726 0.49980 1.00000
La3 La 0.77769 0.31274 0.99980 1.00000
La4 La 0.22231 0.81274 0.50020 1.00000
P1 P 0.26477 0.04880 0.83693 1.00000
P2 P 0.50117 0.00043 0.67754 1.00000
P3 P 0.00140 0.49925 0.20518 1.00000
P4 P 0.26158 0.45178 0.66332 1.00000
P5 P 0.49883 0.50043 0.82246 1.00000
P6 P 0.73842 0.54822 0.33668 1.00000
P7 P 0.99860 0.99925 0.29482 1.00000
P8 P 0.73523 0.95120 0.16307 1.00000
P9 P 0.50117 0.49957 0.17754 1.00000
P10 P 0.26158 0.04822 0.16332 1.00000
P11 P 0.18610 0.25168 0.99997 1.00000
P12 P 0.73842 0.95178 0.83668 1.00000
P13 P 0.26477 0.45120 0.33693 1.00000
P14 P 0.81390 0.74832 0.00003 1.00000
P15 P 0.81390 0.75168 0.50003 1.00000
P16 P 0.18610 0.24832 0.49997 1.00000
P17 P 0.00140 0.00075 0.70518 1.00000
P18 P 0.49883 0.99957 0.32246 1.00000
P19 P 0.73523 0.54880 0.66307 1.00000
P20 P 0.99860 0.50075 0.79482 1.00000
O1 O 0.41989 0.61684 0.87827 1.00000
O2 O 0.08636 0.88633 0.65178 1.00000
O3 O 0.91429 0.11368 0.65157 1.00000
O4 O 0.28580 0.31599 0.40744 1.00000
O5 O 0.78526 0.59070 0.00008 1.00000
O6 O 0.61609 0.91865 0.75413 1.00000
O7 O 0.96717 0.81148 0.00099 1.00000
O8 O 0.27419 0.59298 0.61291 1.00000
O9 O 0.96717 0.68852 0.50099 1.00000
O10 O 0.10662 0.08227 0.21519 1.00000
O11 O 0.71420 0.81599 0.09256 1.00000
O12 O 0.39137 0.08140 0.75751 1.00000
O13 O 0.38391 0.41865 0.74587 1.00000
O14 O 0.60863 0.91860 0.24249 1.00000
O15 O 0.08571 0.61368 0.84843 1.00000
O16 O 0.88725 0.58615 0.71826 1.00000
O17 O 0.61609 0.58135 0.25413 1.00000
O18 O 0.72738 0.09336 0.11359 1.00000
O19 O 0.28580 0.18401 0.90744 1.00000
O20 O 0.58069 0.11545 0.37701 1.00000
O21 O 0.21474 0.40930 0.99992 1.00000
O22 O 0.89338 0.91773 0.78481 1.00000
O23 O 0.88725 0.91385 0.21826 1.00000
O24 O 0.27419 0.90702 0.11291 1.00000
O25 O 0.27262 0.59336 0.38641 1.00000
O26 O 0.71678 0.68483 0.40578 1.00000
O27 O 0.91364 0.38633 0.84822 1.00000
O28 O 0.03283 0.31148 0.49901 1.00000
O29 O 0.78526 0.90930 0.50008 1.00000
O30 O 0.27262 0.90664 0.88641 1.00000
O31 O 0.10662 0.41773 0.71519 1.00000
O32 O 0.41931 0.61545 0.12299 1.00000
O33 O 0.71678 0.81517 0.90578 1.00000
O34 O 0.28322 0.18483 0.09422 1.00000
O35 O 0.21474 0.09070 0.49992 1.00000
O36 O 0.11275 0.08615 0.78174 1.00000
O37 O 0.58011 0.38316 0.12173 1.00000
O38 O 0.72581 0.40702 0.38709 1.00000
O39 O 0.41931 0.88455 0.62299 1.00000
O40 O 0.38391 0.08135 0.24587 1.00000
O41 O 0.71420 0.68401 0.59256 1.00000
O42 O 0.03283 0.18852 0.99901 1.00000
O43 O 0.58069 0.38455 0.87701 1.00000
O44 O 0.08636 0.61367 0.15178 1.00000
O45 O 0.91429 0.38632 0.15157 1.00000
O46 O 0.91364 0.11367 0.34822 1.00000
O47 O 0.39137 0.41860 0.25751 1.00000
O48 O 0.60863 0.58140 0.74249 1.00000
O49 O 0.11275 0.41385 0.28174 1.00000
O50 O 0.08571 0.88632 0.34843 1.00000
O51 O 0.72581 0.09298 0.88709 1.00000
O52 O 0.58011 0.11684 0.62173 1.00000
O53 O 0.28322 0.31517 0.59422 1.00000
O54 O 0.89338 0.58227 0.28481 1.00000
O55 O 0.72738 0.40664 0.61359 1.00000
O56 O 0.41989 0.88316 0.37827 1.00000
