YP5O14
Alexandria ALEXAlex-ID: agm008244245 · Space group: P2_1/c (#14)
Basic Information
Formula
YP5O14
Alex-ID
agm008244245
Elements
3
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,037.80
ų
Cell a
9.0131
Å
Cell b
8.8431
Å
Cell c
13.0209
Å
α angle
89.82
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YP5O14
Y
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
Energy & Stability
Energy above hull
0.0099
eV/atom
Formation energy
-2.8187
eV/atom
Corrected total energy
-637.2091
eV
Raw total energy
-597.8808
eV
Electronic Structure
Indirect band gap
5.4055
eV
Direct band gap
5.4100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C14_0_spg53
Decomposition
YP5O14
Computed at
2024-08-24 23:46:39.507154
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: agm008244245).
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 agm008244245
data_agm008244245
_cell_length_a 9.01311
_cell_length_b 8.84305
_cell_length_c 13.02088
_cell_angle_alpha 89.82452
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1037.80274
_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
Y1 Y 0.68740 0.22121 0.49947 1.00000
Y2 Y 0.18740 0.77879 0.00053 1.00000
Y3 Y 0.31260 0.77879 0.50053 1.00000
Y4 Y 0.81260 0.22121 0.99947 1.00000
P1 P 0.50130 0.49726 0.67081 1.00000
P2 P 0.00130 0.50274 0.82919 1.00000
P3 P 0.49870 0.50274 0.32919 1.00000
P4 P 0.99870 0.49726 0.17081 1.00000
P5 P 0.45393 0.25854 0.83488 1.00000
P6 P 0.95393 0.74146 0.66512 1.00000
P7 P 0.54607 0.74146 0.16512 1.00000
P8 P 0.04607 0.25854 0.33488 1.00000
P9 P 0.24447 0.18211 0.99995 1.00000
P10 P 0.74447 0.81789 0.50005 1.00000
P11 P 0.75553 0.81789 0.00005 1.00000
P12 P 0.25553 0.18211 0.49995 1.00000
P13 P 0.45178 0.26562 0.16489 1.00000
P14 P 0.95178 0.73438 0.33511 1.00000
P15 P 0.54822 0.73438 0.83511 1.00000
P16 P 0.04822 0.26562 0.66489 1.00000
P17 P 0.49796 0.00322 0.30076 1.00000
P18 P 0.99796 0.99678 0.19924 1.00000
P19 P 0.50204 0.99678 0.69924 1.00000
P20 P 0.00204 0.00322 0.80076 1.00000
O1 O 0.38220 0.58240 0.61646 1.00000
O2 O 0.88220 0.41760 0.88354 1.00000
O3 O 0.61780 0.41760 0.38354 1.00000
O4 O 0.11780 0.58240 0.11646 1.00000
O5 O 0.62139 0.41854 0.61333 1.00000
O6 O 0.12139 0.58146 0.88667 1.00000
O7 O 0.37861 0.58146 0.38667 1.00000
O8 O 0.87861 0.41854 0.11333 1.00000
O9 O 0.41940 0.37880 0.74850 1.00000
O10 O 0.91940 0.62120 0.75150 1.00000
O11 O 0.58060 0.62120 0.25150 1.00000
O12 O 0.08060 0.37880 0.24850 1.00000
O13 O 0.59813 0.27178 0.88798 1.00000
O14 O 0.09813 0.72822 0.61202 1.00000
O15 O 0.40187 0.72822 0.11202 1.00000
O16 O 0.90187 0.27178 0.38798 1.00000
O17 O 0.31204 0.28072 0.90374 1.00000
O18 O 0.81204 0.71928 0.59626 1.00000
O19 O 0.68796 0.71928 0.09626 1.00000
O20 O 0.08231 0.21145 0.99993 1.00000
O21 O 0.18796 0.28072 0.40374 1.00000
O22 O 0.81040 0.97249 0.49805 1.00000
O23 O 0.68960 0.97249 0.99805 1.00000
O24 O 0.18960 0.02751 0.50195 1.00000
O25 O 0.11635 0.91181 0.85504 1.00000
O26 O 0.61635 0.08819 0.64496 1.00000
O27 O 0.88365 0.08819 0.14496 1.00000
O28 O 0.38365 0.91181 0.35504 1.00000
O29 O 0.88370 0.08952 0.85433 1.00000
O30 O 0.38370 0.91048 0.64567 1.00000
O31 O 0.11630 0.91048 0.14567 1.00000
O32 O 0.61630 0.08952 0.35433 1.00000
O33 O 0.09181 0.11583 0.72446 1.00000
O34 O 0.59181 0.88417 0.77554 1.00000
O35 O 0.90819 0.88417 0.27554 1.00000
O36 O 0.40819 0.11583 0.22446 1.00000
O37 O 0.91840 0.89857 0.71688 1.00000
O38 O 0.41840 0.10143 0.78312 1.00000
O39 O 0.08160 0.10143 0.28312 1.00000
O40 O 0.58160 0.89857 0.21688 1.00000
O41 O 0.90172 0.26794 0.61423 1.00000
O42 O 0.40172 0.73206 0.88577 1.00000
O43 O 0.09828 0.73206 0.38577 1.00000
O44 O 0.59828 0.26794 0.11423 1.00000
O45 O 0.18654 0.28620 0.59247 1.00000
O46 O 0.68654 0.71380 0.90753 1.00000
O47 O 0.81346 0.71380 0.40753 1.00000
O48 O 0.31346 0.28620 0.09247 1.00000
O49 O 0.08183 0.39584 0.74406 1.00000
O50 O 0.58183 0.60416 0.75594 1.00000
O51 O 0.91817 0.60416 0.25594 1.00000
O52 O 0.41817 0.39584 0.24406 1.00000
O53 O 0.41769 0.21145 0.49993 1.00000
O54 O 0.91769 0.78855 0.00007 1.00000
O55 O 0.58231 0.78855 0.50007 1.00000
O56 O 0.31040 0.02751 0.00195 1.00000
