CuP3NO9
Alexandria ALEXAlex-ID: agm005222211 · Space group: Pbcm (#57)
Basic Information
Formula
CuP3NO9
Alex-ID
agm005222211
Elements
4
Sites
56
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
780.82
ų
Cell a
11.9264
Å
Cell b
5.0443
Å
Cell c
12.9790
Å
α angle
89.85
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuP3NO9
Cu
4.00 · 7.1%
P
12.00 · 21.4%
N
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.3791
eV/atom
Formation energy
-1.7112
eV/atom
Corrected total energy
-387.6885
eV
Raw total energy
-362.4061
eV
Electronic Structure
Indirect band gap
0.1768
eV
Direct band gap
0.2172
eV
DOS at Fermi level
7.9887
Total magnetisation
20.1642
μB
Additional Information
Prototype ID
ABC3D9_20_spg14
Decomposition
CuP4O11 Cu(PO3)2 N2O
Computed at
2024-10-14 13:14:11
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: agm005222211).
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 agm005222211
data_agm005222211
_cell_length_a 11.92640
_cell_length_b 5.04432
_cell_length_c 12.97897
_cell_angle_alpha 89.84741
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 780.81923
_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
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
Cu3 Cu 0.50000 0.00000 0.50000 1.00000
Cu4 Cu 0.00000 0.00000 0.00000 1.00000
P1 P 0.75020 0.23592 0.49948 1.00000
P2 P 0.25020 0.76408 0.00052 1.00000
P3 P 0.24980 0.76408 0.50052 1.00000
P4 P 0.74980 0.23592 0.99948 1.00000
P5 P 0.91645 0.50315 0.63195 1.00000
P6 P 0.41645 0.49685 0.86805 1.00000
P7 P 0.08355 0.49685 0.36805 1.00000
P8 P 0.58355 0.50315 0.13195 1.00000
P9 P 0.91736 0.50511 0.86810 1.00000
P10 P 0.41736 0.49489 0.63190 1.00000
P11 P 0.08264 0.49489 0.13190 1.00000
P12 P 0.58264 0.50511 0.36810 1.00000
N1 N 0.69070 0.85810 0.74942 1.00000
N2 N 0.19070 0.14190 0.75058 1.00000
N3 N 0.30930 0.14190 0.25058 1.00000
N4 N 0.80930 0.85810 0.24942 1.00000
O1 O 0.89468 0.43294 0.75027 1.00000
O2 O 0.39468 0.56706 0.74973 1.00000
O3 O 0.10532 0.56706 0.24973 1.00000
O4 O 0.60532 0.43294 0.25027 1.00000
O5 O 0.79416 0.43354 0.58736 1.00000
O6 O 0.29416 0.56646 0.91264 1.00000
O7 O 0.20584 0.56646 0.41264 1.00000
O8 O 0.70584 0.43354 0.08736 1.00000
O9 O 0.79511 0.44015 0.91400 1.00000
O10 O 0.29511 0.55985 0.58600 1.00000
O11 O 0.20489 0.55985 0.08600 1.00000
O12 O 0.70489 0.44015 0.41400 1.00000
O13 O 0.65491 0.07695 0.54408 1.00000
O14 O 0.15491 0.92305 0.95592 1.00000
O15 O 0.34509 0.92305 0.45592 1.00000
O16 O 0.84509 0.07695 0.04408 1.00000
O17 O 0.65336 0.08481 0.95300 1.00000
O18 O 0.15336 0.91519 0.54700 1.00000
O19 O 0.34664 0.91519 0.04700 1.00000
O20 O 0.84664 0.08481 0.45300 1.00000
O21 O 0.93750 0.79763 0.62331 1.00000
O22 O 0.43750 0.20237 0.87669 1.00000
O23 O 0.06250 0.20237 0.37669 1.00000
O24 O 0.56250 0.79763 0.12331 1.00000
O25 O 0.94029 0.79894 0.87532 1.00000
O26 O 0.44029 0.20106 0.62468 1.00000
O27 O 0.05971 0.20106 0.12468 1.00000
O28 O 0.55971 0.79894 0.37532 1.00000
O29 O 0.00541 0.32227 0.58852 1.00000
O30 O 0.50541 0.67773 0.91148 1.00000
O31 O 0.99459 0.67773 0.41148 1.00000
O32 O 0.49459 0.32227 0.08852 1.00000
O33 O 0.00585 0.32307 0.91194 1.00000
O34 O 0.50585 0.67693 0.58806 1.00000
O35 O 0.99415 0.67693 0.08806 1.00000
O36 O 0.49415 0.32307 0.41194 1.00000
