CdP2H7NO8
Alexandria ALEXAlex-ID: agm006320573 · Space group: P2_1/c (#14)
Basic Information
Formula
CdP2H7NO8
Alex-ID
agm006320573
Elements
5
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
874.78
ų
Cell a
7.8513
Å
Cell b
13.4366
Å
Cell c
9.8884
Å
α angle
90.00
°
β angle
123.01
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdP2H7NO8
Cd
4.00 · 5.3%
P
8.00 · 10.5%
H
28.00 · 36.8%
N
4.00 · 5.3%
O
32.00 · 42.1%
Energy & Stability
Energy above hull
0.0082
eV/atom
Formation energy
-1.7637
eV/atom
Corrected total energy
-462.1979
eV
Raw total energy
-439.7246
eV
Electronic Structure
Indirect band gap
3.8380
eV
Direct band gap
3.8380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
ABC2D7E8_1_spg14
Decomposition
CdP2(H4O5)2 Cd7P6(HO6)4 PH6NO4 Cd2P2O7
Computed at
2025-03-23 07:57:16.495235
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: agm006320573).
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 agm006320573
data_agm006320573
_cell_length_a 7.85134
_cell_length_b 13.43662
_cell_length_c 9.88840
_cell_angle_alpha 90.00000
_cell_angle_beta 123.01042
_cell_angle_gamma 90.00000
_cell_volume 874.78305
_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 0.84302 0.98336 0.23795 1.00000
Cd2 Cd 0.15698 0.48336 0.26205 1.00000
Cd3 Cd 0.84302 0.51664 0.73795 1.00000
Cd4 Cd 0.15698 0.01664 0.76205 1.00000
P1 P 0.39924 0.45693 0.65660 1.00000
P2 P 0.60076 0.95693 0.84340 1.00000
P3 P 0.14059 0.16357 0.47912 1.00000
P4 P 0.85941 0.66357 0.02088 1.00000
P5 P 0.14059 0.33643 0.97912 1.00000
P6 P 0.85941 0.83643 0.52088 1.00000
P7 P 0.39924 0.04307 0.15660 1.00000
P8 P 0.60076 0.54307 0.34340 1.00000
H1 H 0.66580 0.22907 0.08883 1.00000
H2 H 0.72761 0.58943 0.19396 1.00000
H3 H 0.57448 0.29763 0.91999 1.00000
H4 H 0.32695 0.68139 0.56413 1.00000
H5 H 0.53840 0.63139 0.82275 1.00000
H6 H 0.46160 0.13139 0.67725 1.00000
H7 H 0.67305 0.18139 0.93587 1.00000
H8 H 0.42552 0.79763 0.58001 1.00000
H9 H 0.82744 0.28029 0.04321 1.00000
H10 H 0.11159 0.32905 0.44494 1.00000
H11 H 0.88841 0.82905 0.05506 1.00000
H12 H 0.17256 0.78029 0.45679 1.00000
H13 H 0.66580 0.27093 0.58883 1.00000
H14 H 0.72761 0.91057 0.69396 1.00000
H15 H 0.27239 0.08943 0.30604 1.00000
H16 H 0.33420 0.72907 0.41117 1.00000
H17 H 0.82744 0.21971 0.54321 1.00000
H18 H 0.11159 0.17095 0.94494 1.00000
H19 H 0.88841 0.67095 0.55506 1.00000
H20 H 0.17256 0.71971 0.95679 1.00000
H21 H 0.57448 0.20237 0.41999 1.00000
H22 H 0.32695 0.81861 0.06413 1.00000
H23 H 0.53840 0.86861 0.32275 1.00000
H24 H 0.46160 0.36861 0.17725 1.00000
H25 H 0.67305 0.31861 0.43587 1.00000
H26 H 0.42552 0.70237 0.08001 1.00000
H27 H 0.27239 0.41057 0.80604 1.00000
H28 H 0.33420 0.77093 0.91117 1.00000
N1 N 0.68670 0.24730 0.99769 1.00000
N2 N 0.31330 0.74730 0.50231 1.00000
N3 N 0.68670 0.25270 0.49769 1.00000
N4 N 0.31330 0.75270 0.00231 1.00000
O1 O 0.38981 0.39764 0.79243 1.00000
O2 O 0.40845 0.91613 0.82911 1.00000
O3 O 0.40545 0.56969 0.68359 1.00000
O4 O 0.37436 0.18609 0.59012 1.00000
O5 O 0.95074 0.86831 0.42384 1.00000
O6 O 0.62564 0.68609 0.90988 1.00000
O7 O 0.03629 0.26319 0.38892 1.00000
O8 O 0.59455 0.06969 0.81641 1.00000
O9 O 0.79585 0.92938 0.00912 1.00000
O10 O 0.59155 0.41613 0.67089 1.00000
O11 O 0.89452 0.58577 0.14858 1.00000
O12 O 0.61019 0.89764 0.70757 1.00000
O13 O 0.10548 0.08577 0.35142 1.00000
O14 O 0.20415 0.42938 0.49088 1.00000
O15 O 0.96371 0.76319 0.11108 1.00000
O16 O 0.04926 0.36831 0.07616 1.00000
O17 O 0.95074 0.63169 0.92384 1.00000
O18 O 0.03629 0.23681 0.88892 1.00000
O19 O 0.79585 0.57062 0.50912 1.00000
O20 O 0.89452 0.91423 0.64858 1.00000
O21 O 0.38981 0.10236 0.29243 1.00000
O22 O 0.10548 0.41423 0.85142 1.00000
O23 O 0.40845 0.58387 0.32911 1.00000
O24 O 0.20415 0.07062 0.99088 1.00000
O25 O 0.40545 0.93031 0.18359 1.00000
O26 O 0.96371 0.73681 0.61108 1.00000
O27 O 0.37436 0.31391 0.09012 1.00000
O28 O 0.04926 0.13169 0.57616 1.00000
O29 O 0.62564 0.81391 0.40988 1.00000
O30 O 0.59455 0.43031 0.31641 1.00000
O31 O 0.59155 0.08387 0.17089 1.00000
O32 O 0.61019 0.60236 0.20757 1.00000
