CoP2H10(NO4)2
Alexandria ALEXAlex-ID: agm005252048 · Space group: P2_1/c (#14)
Basic Information
Formula
CoP2H10(NO4)2
Alex-ID
agm005252048
Elements
5
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
841.92
ų
Cell a
10.4259
Å
Cell b
6.4125
Å
Cell c
12.9616
Å
α angle
76.31
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoP2H10(NO4)2
Co
4.00 · 4.3%
P
8.00 · 8.7%
H
40.00 · 43.5%
N
8.00 · 8.7%
O
32.00 · 34.8%
Energy & Stability
Energy above hull
0.0980
eV/atom
Formation energy
-1.4765
eV/atom
Corrected total energy
-559.4885
eV
Raw total energy
-529.5192
eV
Electronic Structure
Indirect band gap
3.1566
eV
Direct band gap
3.1571
eV
DOS at Fermi level
0.0000
Total magnetisation
12.1339
μB
Additional Information
Prototype ID
AB2C2D8E10_2_spg14
Decomposition
PH9(NO2)2 PH6NO4 Co3(PO4)2
Computed at
2023-05-21 07:00:51.755888
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: agm005252048).
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 agm005252048
data_agm005252048
_cell_length_a 10.42585
_cell_length_b 6.41246
_cell_length_c 12.96157
_cell_angle_alpha 76.30661
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 841.91999
_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
Co1 Co 0.30810 0.94651 0.65189 1.00000
Co2 Co 0.80810 0.05349 0.84811 1.00000
Co3 Co 0.69190 0.05349 0.34811 1.00000
Co4 Co 0.19190 0.94651 0.15189 1.00000
P1 P 0.03038 0.72875 0.60528 1.00000
P2 P 0.53038 0.27125 0.89472 1.00000
P3 P 0.96962 0.27125 0.39472 1.00000
P4 P 0.46962 0.72875 0.10528 1.00000
P5 P 0.31130 0.95621 0.91712 1.00000
P6 P 0.81130 0.04379 0.58288 1.00000
P7 P 0.68870 0.04379 0.08288 1.00000
P8 P 0.18870 0.95621 0.41712 1.00000
H1 H 0.46087 0.69057 0.93164 1.00000
H2 H 0.96087 0.30943 0.56836 1.00000
H3 H 0.53913 0.30943 0.06836 1.00000
H4 H 0.03913 0.69057 0.43164 1.00000
H5 H 0.80846 0.68010 0.61450 1.00000
H6 H 0.30846 0.31990 0.88550 1.00000
H7 H 0.19154 0.31990 0.38550 1.00000
H8 H 0.69154 0.68010 0.11450 1.00000
H9 H 0.05935 0.95636 0.90010 1.00000
H10 H 0.55935 0.04364 0.59990 1.00000
H11 H 0.94065 0.04364 0.09990 1.00000
H12 H 0.44065 0.95636 0.40010 1.00000
H13 H 0.03816 0.91915 0.78355 1.00000
H14 H 0.53816 0.08085 0.71645 1.00000
H15 H 0.96184 0.08085 0.21645 1.00000
H16 H 0.46184 0.91915 0.28355 1.00000
H17 H 0.17500 0.35317 0.62873 1.00000
H18 H 0.67500 0.64683 0.87127 1.00000
H19 H 0.82500 0.64683 0.37127 1.00000
H20 H 0.32500 0.35317 0.12873 1.00000
H21 H 0.28586 0.36243 0.54238 1.00000
H22 H 0.78586 0.63757 0.95762 1.00000
H23 H 0.71414 0.63757 0.45762 1.00000
H24 H 0.21414 0.36243 0.04238 1.00000
H25 H 0.44568 0.59585 0.73896 1.00000
H26 H 0.94568 0.40415 0.76104 1.00000
H27 H 0.55432 0.40415 0.26104 1.00000
H28 H 0.05432 0.59585 0.23896 1.00000
H29 H 0.35410 0.51205 0.65792 1.00000
H30 H 0.85410 0.48795 0.84208 1.00000
H31 H 0.64590 0.48795 0.34208 1.00000
H32 H 0.14590 0.51205 0.15792 1.00000
H33 H 0.08014 0.43482 0.88934 1.00000
H34 H 0.58014 0.56518 0.61066 1.00000
H35 H 0.91986 0.56518 0.11066 1.00000
H36 H 0.41986 0.43482 0.38934 1.00000
H37 H 0.18468 0.62161 0.87020 1.00000
H38 H 0.68468 0.37839 0.62980 1.00000
H39 H 0.81532 0.37839 0.12980 1.00000
H40 H 0.31532 0.62161 0.37020 1.00000
N1 N 0.42099 0.78326 0.97894 1.00000
N2 N 0.92099 0.21674 0.52106 1.00000
N3 N 0.57901 0.21674 0.02106 1.00000
N4 N 0.07901 0.78326 0.47894 1.00000
N5 N 0.87717 0.79891 0.60986 1.00000
N6 N 0.37717 0.20109 0.89014 1.00000
N7 N 0.12283 0.20109 0.39014 1.00000
N8 N 0.62283 0.79891 0.10986 1.00000
O1 O 0.11187 0.86407 0.66166 1.00000
O2 O 0.61187 0.13593 0.83834 1.00000
O3 O 0.88813 0.13593 0.33834 1.00000
O4 O 0.38813 0.86407 0.16166 1.00000
O5 O 0.03140 0.48475 0.64643 1.00000
O6 O 0.53140 0.51525 0.85357 1.00000
O7 O 0.96860 0.51525 0.35357 1.00000
O8 O 0.46860 0.48475 0.14643 1.00000
O9 O 0.19378 0.96451 0.98641 1.00000
O10 O 0.69378 0.03549 0.51359 1.00000
O11 O 0.80622 0.03549 0.01359 1.00000
O12 O 0.30622 0.96451 0.48641 1.00000
O13 O 0.28113 0.88540 0.81590 1.00000
O14 O 0.78113 0.11460 0.68410 1.00000
O15 O 0.71887 0.11460 0.18410 1.00000
O16 O 0.21887 0.88540 0.31590 1.00000
O17 O 0.99326 0.93425 0.84865 1.00000
O18 O 0.49326 0.06575 0.65135 1.00000
O19 O 0.00674 0.06575 0.15135 1.00000
O20 O 0.50674 0.93425 0.34865 1.00000
O21 O 0.26336 0.30191 0.61840 1.00000
O22 O 0.76336 0.69809 0.88160 1.00000
O23 O 0.73664 0.69809 0.38160 1.00000
O24 O 0.23664 0.30191 0.11840 1.00000
O25 O 0.40476 0.63803 0.66712 1.00000
O26 O 0.90476 0.36197 0.83288 1.00000
O27 O 0.59524 0.36197 0.33288 1.00000
O28 O 0.09524 0.63803 0.16712 1.00000
O29 O 0.16746 0.47160 0.90800 1.00000
O30 O 0.66746 0.52840 0.59200 1.00000
O31 O 0.83254 0.52840 0.09200 1.00000
O32 O 0.33254 0.47160 0.40800 1.00000
