NdP2(HO2)3
Alexandria ALEXAlex-ID: agm005237290 · Space group: P2_1/c (#14)
Basic Information
Formula
NdP2(HO2)3
Alex-ID
agm005237290
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
655.56
ų
Cell a
8.4743
Å
Cell b
9.1741
Å
Cell c
9.2197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdP2(HO2)3
Nd
4.00 · 8.3%
P
8.00 · 16.7%
H
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-2.3962
eV/atom
Corrected total energy
-335.2619
eV
Raw total energy
-318.4069
eV
Electronic Structure
Indirect band gap
6.1161
eV
Direct band gap
6.1588
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_725_spg14
Decomposition
PH3O4 NdPO4 P H2O
Computed at
2024-10-05 01:33:08
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: agm005237290).
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 agm005237290
data_agm005237290
_cell_length_a 8.47426
_cell_length_b 9.17415
_cell_length_c 9.21968
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.85112
_cell_volume 655.56267
_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 0.75013 0.00484 0.53356 1.00000
Nd2 Nd 0.24987 0.49516 0.03356 1.00000
Nd3 Nd 0.24987 0.99516 0.46644 1.00000
Nd4 Nd 0.75013 0.50484 0.96644 1.00000
P1 P 0.45214 0.69887 0.39046 1.00000
P2 P 0.54786 0.80113 0.89046 1.00000
P3 P 0.54786 0.30113 0.60954 1.00000
P4 P 0.45214 0.19887 0.10954 1.00000
P5 P 0.95483 0.10591 0.22324 1.00000
P6 P 0.04517 0.39409 0.72324 1.00000
P7 P 0.04517 0.89409 0.77676 1.00000
P8 P 0.95483 0.60591 0.27676 1.00000
H1 H 0.91161 0.97312 0.13050 1.00000
H2 H 0.08839 0.52688 0.63050 1.00000
H3 H 0.08839 0.02688 0.86950 1.00000
H4 H 0.91161 0.47312 0.36950 1.00000
H5 H 0.37178 0.57894 0.49444 1.00000
H6 H 0.62822 0.92106 0.99444 1.00000
H7 H 0.62822 0.42106 0.50556 1.00000
H8 H 0.37178 0.07894 0.00556 1.00000
H9 H 0.71879 0.17022 0.19310 1.00000
H10 H 0.28121 0.32978 0.69310 1.00000
H11 H 0.28121 0.82978 0.80690 1.00000
H12 H 0.71879 0.67022 0.30690 1.00000
O1 O 0.37349 0.63344 0.24435 1.00000
O2 O 0.62651 0.86656 0.74435 1.00000
O3 O 0.62651 0.36656 0.75565 1.00000
O4 O 0.37349 0.13344 0.25565 1.00000
O5 O 0.07167 0.25136 0.14123 1.00000
O6 O 0.92833 0.24864 0.64123 1.00000
O7 O 0.92833 0.74864 0.85877 1.00000
O8 O 0.07167 0.75136 0.35877 1.00000
O9 O 0.77762 0.11353 0.26901 1.00000
O10 O 0.22238 0.38647 0.76901 1.00000
O11 O 0.22238 0.88647 0.73099 1.00000
O12 O 0.77762 0.61353 0.23099 1.00000
O13 O 0.65019 0.74158 0.39917 1.00000
O14 O 0.34981 0.75842 0.89917 1.00000
O15 O 0.34981 0.25842 0.60083 1.00000
O16 O 0.65019 0.24158 0.10083 1.00000
O17 O 0.01688 0.06581 0.36801 1.00000
O18 O 0.98312 0.43419 0.86801 1.00000
O19 O 0.98312 0.93419 0.63199 1.00000
O20 O 0.01688 0.56581 0.13199 1.00000
O21 O 0.43561 0.85181 0.44298 1.00000
O22 O 0.56439 0.64819 0.94298 1.00000
O23 O 0.56439 0.14819 0.55702 1.00000
O24 O 0.43561 0.35181 0.05702 1.00000
