CdP2H10(NO4)2
Alexandria ALEXAlex-ID: agm005289948 · Space group: P2_1/c (#14)
Basic Information
Formula
CdP2H10(NO4)2
Alex-ID
agm005289948
Elements
5
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
907.01
ų
Cell a
10.6850
Å
Cell b
6.4881
Å
Cell c
13.3855
Å
α angle
77.81
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdP2H10(NO4)2
Cd
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
0.0889
eV/atom
Formation energy
-1.4982
eV/atom
Corrected total energy
-536.6767
eV
Raw total energy
-514.2034
eV
Electronic Structure
Indirect band gap
3.8475
eV
Direct band gap
3.8475
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C2D8E10_2_spg14
Decomposition
PH9(NO2)2 Cd7P6(HO6)4 PH6NO4
Computed at
2023-05-21 05:49:14.594321
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: agm005289948).
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 agm005289948
data_agm005289948
_cell_length_a 10.68499
_cell_length_b 6.48805
_cell_length_c 13.38551
_cell_angle_alpha 77.80531
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 907.00811
_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
Cd1 Cd 0.81949 0.95883 0.64922 1.00000
Cd2 Cd 0.31949 0.04117 0.85078 1.00000
Cd3 Cd 0.18051 0.04117 0.35078 1.00000
Cd4 Cd 0.68051 0.95883 0.14922 1.00000
P1 P 0.52900 0.73733 0.60351 1.00000
P2 P 0.02900 0.26267 0.89649 1.00000
P3 P 0.47100 0.26267 0.39649 1.00000
P4 P 0.97100 0.73733 0.10351 1.00000
P5 P 0.81747 0.94763 0.91771 1.00000
P6 P 0.31747 0.05237 0.58229 1.00000
P7 P 0.18253 0.05237 0.08229 1.00000
P8 P 0.68253 0.94763 0.41771 1.00000
H1 H 0.96329 0.68701 0.93702 1.00000
H2 H 0.46329 0.31299 0.56298 1.00000
H3 H 0.03671 0.31299 0.06298 1.00000
H4 H 0.53671 0.68701 0.43702 1.00000
H5 H 0.18855 0.69361 0.11069 1.00000
H6 H 0.68855 0.30639 0.38931 1.00000
H7 H 0.81145 0.30639 0.88931 1.00000
H8 H 0.31145 0.69361 0.61069 1.00000
H9 H 0.87839 0.51465 0.65276 1.00000
H10 H 0.37839 0.48535 0.84724 1.00000
H11 H 0.12161 0.48535 0.34724 1.00000
H12 H 0.62161 0.51465 0.15276 1.00000
H13 H 0.96328 0.58456 0.73851 1.00000
H14 H 0.46328 0.41544 0.76149 1.00000
H15 H 0.03672 0.41544 0.26149 1.00000
H16 H 0.53672 0.58456 0.23851 1.00000
H17 H 0.68226 0.38553 0.62373 1.00000
H18 H 0.18226 0.61447 0.87627 1.00000
H19 H 0.31774 0.61447 0.37627 1.00000
H20 H 0.81774 0.38553 0.12373 1.00000
H21 H 0.78583 0.38954 0.53679 1.00000
H22 H 0.28583 0.61046 0.96321 1.00000
H23 H 0.21417 0.61046 0.46321 1.00000
H24 H 0.71417 0.38954 0.03679 1.00000
H25 H 0.57559 0.92316 0.89736 1.00000
H26 H 0.07559 0.07684 0.60264 1.00000
H27 H 0.42441 0.07684 0.10264 1.00000
H28 H 0.92441 0.92316 0.39736 1.00000
H29 H 0.55138 0.89731 0.78231 1.00000
H30 H 0.05138 0.10269 0.71769 1.00000
H31 H 0.44862 0.10269 0.21769 1.00000
H32 H 0.94862 0.89731 0.28231 1.00000
H33 H 0.70047 0.61158 0.87116 1.00000
H34 H 0.20047 0.38842 0.62884 1.00000
H35 H 0.29953 0.38842 0.12884 1.00000
H36 H 0.79953 0.61158 0.37116 1.00000
H37 H 0.59385 0.43496 0.88622 1.00000
H38 H 0.09385 0.56504 0.61378 1.00000
H39 H 0.40615 0.56504 0.11378 1.00000
H40 H 0.90615 0.43496 0.38622 1.00000
N1 N 0.92407 0.78360 0.98114 1.00000
N2 N 0.42407 0.21640 0.51886 1.00000
N3 N 0.07593 0.21640 0.01886 1.00000
N4 N 0.57593 0.78360 0.48114 1.00000
N5 N 0.12071 0.80998 0.10715 1.00000
N6 N 0.62071 0.19002 0.39285 1.00000
N7 N 0.87929 0.19002 0.89285 1.00000
N8 N 0.37929 0.80998 0.60715 1.00000
O1 O 0.60793 0.87298 0.65876 1.00000
O2 O 0.10793 0.12702 0.84124 1.00000
O3 O 0.39207 0.12702 0.34124 1.00000
O4 O 0.89207 0.87298 0.15876 1.00000
O5 O 0.53050 0.49835 0.64203 1.00000
O6 O 0.03050 0.50165 0.85797 1.00000
O7 O 0.46950 0.50165 0.35797 1.00000
O8 O 0.96950 0.49835 0.14203 1.00000
O9 O 0.69810 0.95809 0.97932 1.00000
O10 O 0.19810 0.04191 0.52068 1.00000
O11 O 0.30190 0.04191 0.02068 1.00000
O12 O 0.80190 0.95809 0.47932 1.00000
O13 O 0.79258 0.86577 0.82109 1.00000
O14 O 0.29258 0.13423 0.67891 1.00000
O15 O 0.20742 0.13423 0.17891 1.00000
O16 O 0.70742 0.86577 0.32109 1.00000
O17 O 0.93518 0.62824 0.66571 1.00000
O18 O 0.43518 0.37176 0.83429 1.00000
O19 O 0.06482 0.37176 0.33429 1.00000
O20 O 0.56482 0.62824 0.16571 1.00000
O21 O 0.76883 0.33934 0.61158 1.00000
O22 O 0.26883 0.66066 0.88842 1.00000
O23 O 0.23117 0.66066 0.38842 1.00000
O24 O 0.73117 0.33934 0.11158 1.00000
O25 O 0.51077 0.89042 0.84966 1.00000
O26 O 0.01077 0.10958 0.65034 1.00000
O27 O 0.48923 0.10958 0.15034 1.00000
O28 O 0.98923 0.89042 0.34966 1.00000
O29 O 0.67982 0.46606 0.90664 1.00000
O30 O 0.17982 0.53394 0.59336 1.00000
O31 O 0.32018 0.53394 0.09336 1.00000
O32 O 0.82018 0.46606 0.40664 1.00000
