NdP5O14
Alexandria ALEXAlex-ID: agm008244697 · Space group: C2/c (#15)
Basic Information
Formula
NdP5O14
Alex-ID
agm008244697
Elements
3
Sites
80
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,118.02
ų
Cell a
9.3302
Å
Cell b
9.3302
Å
Cell c
12.8511
Å
α angle
88.63
°
β angle
88.63
°
γ angle
89.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdP5O14
Nd
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
-2.8276
eV/atom
Corrected total energy
-631.1525
eV
Raw total energy
-591.8243
eV
Electronic Structure
Indirect band gap
5.2357
eV
Direct band gap
5.2466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB5C14_2_spg15
Decomposition
NdP5O14
Computed at
2024-10-31 09:01:16.305136
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: agm008244697).
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 agm008244697
data_agm008244697
_cell_length_a 9.33015
_cell_length_b 9.33015
_cell_length_c 12.85105
_cell_angle_alpha 88.62979
_cell_angle_beta 88.62979
_cell_angle_gamma 89.44819
_cell_volume 1118.02156
_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
Nd1 Nd 0.47456 0.52544 0.75000 1.00000
Nd2 Nd 0.03522 0.96478 0.75000 1.00000
Nd3 Nd 0.52544 0.47456 0.25000 1.00000
Nd4 Nd 0.96478 0.03522 0.25000 1.00000
P1 P 0.67681 0.62240 0.49646 1.00000
P2 P 0.62240 0.67681 0.99646 1.00000
P3 P 0.81529 0.47549 0.89040 1.00000
P4 P 0.86785 0.17531 0.96753 1.00000
P5 P 0.82469 0.13215 0.53247 1.00000
P6 P 0.93505 0.43422 0.24477 1.00000
P7 P 0.52451 0.18471 0.60960 1.00000
P8 P 0.43422 0.93505 0.74477 1.00000
P9 P 0.32319 0.37760 0.50354 1.00000
P10 P 0.18471 0.52451 0.10960 1.00000
P11 P 0.95435 0.68255 0.39108 1.00000
P12 P 0.31745 0.04565 0.10892 1.00000
P13 P 0.47549 0.81529 0.39040 1.00000
P14 P 0.37760 0.32319 0.00354 1.00000
P15 P 0.04565 0.31745 0.60892 1.00000
P16 P 0.13215 0.82469 0.03247 1.00000
P17 P 0.68255 0.95435 0.89108 1.00000
P18 P 0.06495 0.56578 0.75523 1.00000
P19 P 0.56578 0.06495 0.25523 1.00000
P20 P 0.17531 0.86785 0.46753 1.00000
O1 O 0.51815 0.64283 0.91457 1.00000
O2 O 0.13670 0.91082 0.57497 1.00000
O3 O 0.34371 0.81751 0.47045 1.00000
O4 O 0.99422 0.28910 0.26814 1.00000
O5 O 0.20488 0.09669 0.18190 1.00000
O6 O 0.90331 0.79512 0.31810 1.00000
O7 O 0.46045 0.71710 0.30320 1.00000
O8 O 0.45880 0.78156 0.72234 1.00000
O9 O 0.81751 0.34371 0.97045 1.00000
O10 O 0.71090 0.00578 0.23186 1.00000
O11 O 0.18249 0.65629 0.02955 1.00000
O12 O 0.08918 0.86330 0.92503 1.00000
O13 O 0.35717 0.48185 0.58543 1.00000
O14 O 0.98513 0.53190 0.34184 1.00000
O15 O 0.46810 0.01487 0.15816 1.00000
O16 O 0.78138 0.60692 0.96345 1.00000
O17 O 0.21862 0.39308 0.03655 1.00000
O18 O 0.53190 0.98513 0.84184 1.00000
O19 O 0.59259 0.64548 0.10823 1.00000
O20 O 0.03739 0.84878 0.12558 1.00000
O21 O 0.35452 0.40741 0.39177 1.00000
O22 O 0.78156 0.45880 0.22234 1.00000
O23 O 0.71710 0.46045 0.80320 1.00000
O24 O 0.65791 0.84805 0.98806 1.00000
O25 O 0.39308 0.21862 0.53655 1.00000
O26 O 0.53955 0.28290 0.69680 1.00000
O27 O 0.15195 0.34209 0.51194 1.00000
O28 O 0.49279 0.97779 0.35584 1.00000
O29 O 0.34209 0.15195 0.01194 1.00000
O30 O 0.97779 0.49279 0.85584 1.00000
O31 O 0.28910 0.99422 0.76814 1.00000
O32 O 0.86330 0.08918 0.42503 1.00000
O33 O 0.79512 0.90331 0.81810 1.00000
O34 O 0.15122 0.96261 0.37442 1.00000
O35 O 0.40741 0.35452 0.89177 1.00000
O36 O 0.10143 0.71034 0.44594 1.00000
O37 O 0.84878 0.03739 0.62558 1.00000
O38 O 0.84805 0.65791 0.48806 1.00000
O39 O 0.64283 0.51815 0.41457 1.00000
O40 O 0.50721 0.02221 0.64416 1.00000
O41 O 0.02221 0.50721 0.14416 1.00000
O42 O 0.28290 0.53955 0.19680 1.00000
O43 O 0.00578 0.71090 0.73186 1.00000
O44 O 0.71034 0.10143 0.94594 1.00000
O45 O 0.01487 0.46810 0.65816 1.00000
O46 O 0.91082 0.13670 0.07497 1.00000
O47 O 0.54120 0.21844 0.27766 1.00000
O48 O 0.65629 0.18249 0.52955 1.00000
O49 O 0.96261 0.15122 0.87442 1.00000
O50 O 0.64548 0.59259 0.60823 1.00000
O51 O 0.28966 0.89857 0.05406 1.00000
O52 O 0.21844 0.54120 0.77766 1.00000
O53 O 0.48185 0.35717 0.08543 1.00000
O54 O 0.09669 0.20488 0.68190 1.00000
O55 O 0.89857 0.28966 0.55406 1.00000
O56 O 0.60692 0.78138 0.46345 1.00000
