CaP2H10(NO4)2
Alexandria ALEXAlex-ID: agm005227626 · Space group: Pbcn (#60)
Basic Information
Formula
CaP2H10(NO4)2
Alex-ID
agm005227626
Elements
5
Sites
184
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,776.64
ų
Cell a
17.2844
Å
Cell b
10.6577
Å
Cell c
9.6446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaP2H10(NO4)2
Ca
8.00 · 4.3%
P
16.00 · 8.7%
H
80.00 · 43.5%
N
16.00 · 8.7%
O
64.00 · 34.8%
Energy & Stability
Energy above hull
0.1047
eV/atom
Formation energy
-1.6889
eV/atom
Corrected total energy
-1,117.0809
eV
Raw total energy
-1,072.1343
eV
Electronic Structure
Indirect band gap
4.9671
eV
Direct band gap
4.9671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D8E10_12_spg60
Decomposition
CaPHO4 PH9(NO2)2
Computed at
2024-10-19 20:17:40
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: agm005227626).
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 agm005227626
data_agm005227626
_cell_length_a 17.28436
_cell_length_b 10.65769
_cell_length_c 9.64456
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1776.63747
_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
Ca1 Ca 0.84870 0.22787 0.49923 1.00000
Ca2 Ca 0.65130 0.27213 0.99923 1.00000
Ca3 Ca 0.34870 0.27213 0.50077 1.00000
Ca4 Ca 0.15130 0.22787 0.00077 1.00000
Ca5 Ca 0.15130 0.77213 0.50077 1.00000
Ca6 Ca 0.34870 0.72787 0.00077 1.00000
Ca7 Ca 0.65130 0.72787 0.49923 1.00000
Ca8 Ca 0.84870 0.77213 0.99923 1.00000
P1 P 0.88528 0.93940 0.68244 1.00000
P2 P 0.61472 0.56060 0.18244 1.00000
P3 P 0.38528 0.56060 0.31756 1.00000
P4 P 0.11472 0.93940 0.81756 1.00000
P5 P 0.11472 0.06060 0.31756 1.00000
P6 P 0.38528 0.43940 0.81756 1.00000
P7 P 0.61472 0.43940 0.68244 1.00000
P8 P 0.88528 0.06060 0.18244 1.00000
P9 P 0.00000 0.14106 0.75000 1.00000
P10 P 0.50000 0.35894 0.25000 1.00000
P11 P 0.00000 0.85894 0.25000 1.00000
P12 P 0.50000 0.64106 0.75000 1.00000
P13 P 0.00000 0.26240 0.25000 1.00000
P14 P 0.50000 0.23760 0.75000 1.00000
P15 P 0.00000 0.73760 0.75000 1.00000
P16 P 0.50000 0.76240 0.25000 1.00000
H1 H 0.97006 0.82567 0.53843 1.00000
H2 H 0.52994 0.67433 0.03843 1.00000
H3 H 0.47006 0.67433 0.46157 1.00000
H4 H 0.02994 0.82567 0.96157 1.00000
H5 H 0.02994 0.17433 0.46157 1.00000
H6 H 0.47006 0.32567 0.96157 1.00000
H7 H 0.52994 0.32567 0.53843 1.00000
H8 H 0.97006 0.17433 0.03843 1.00000
H9 H 0.90547 0.04254 0.88800 1.00000
H10 H 0.59453 0.45746 0.38800 1.00000
H11 H 0.40547 0.45746 0.11200 1.00000
H12 H 0.09453 0.04254 0.61200 1.00000
H13 H 0.09453 0.95746 0.11200 1.00000
H14 H 0.40547 0.54254 0.61200 1.00000
H15 H 0.59453 0.54254 0.88800 1.00000
H16 H 0.90547 0.95746 0.38800 1.00000
H17 H 0.72556 0.42955 0.44098 1.00000
H18 H 0.77444 0.07045 0.94098 1.00000
H19 H 0.22556 0.07045 0.55902 1.00000
H20 H 0.27444 0.42955 0.05902 1.00000
H21 H 0.27444 0.57045 0.55902 1.00000
H22 H 0.22556 0.92955 0.05902 1.00000
H23 H 0.77444 0.92955 0.44098 1.00000
H24 H 0.72556 0.57045 0.94098 1.00000
H25 H 0.76565 0.39757 0.29672 1.00000
H26 H 0.73435 0.10243 0.79672 1.00000
H27 H 0.26565 0.10243 0.70328 1.00000
H28 H 0.23435 0.39757 0.20328 1.00000
H29 H 0.23435 0.60243 0.70328 1.00000
H30 H 0.26565 0.89757 0.20328 1.00000
H31 H 0.73435 0.89757 0.29672 1.00000
H32 H 0.76565 0.60243 0.79672 1.00000
H33 H 0.06984 0.50772 0.61075 1.00000
H34 H 0.43016 0.99228 0.11075 1.00000
H35 H 0.56984 0.99228 0.38925 1.00000
H36 H 0.93016 0.50772 0.88925 1.00000
H37 H 0.93016 0.49228 0.38925 1.00000
H38 H 0.56984 0.00772 0.88925 1.00000
H39 H 0.43016 0.00772 0.61075 1.00000
H40 H 0.06984 0.49228 0.11075 1.00000
H41 H 0.04156 0.36622 0.58793 1.00000
H42 H 0.45844 0.13378 0.08793 1.00000
H43 H 0.54156 0.13378 0.41207 1.00000
H44 H 0.95844 0.36622 0.91207 1.00000
H45 H 0.95844 0.63378 0.41207 1.00000
H46 H 0.54156 0.86622 0.91207 1.00000
H47 H 0.45844 0.86622 0.58793 1.00000
H48 H 0.04156 0.63378 0.08793 1.00000
H49 H 0.67533 0.11525 0.54294 1.00000
H50 H 0.82467 0.38475 0.04294 1.00000
H51 H 0.17533 0.38475 0.45706 1.00000
H52 H 0.32467 0.11525 0.95706 1.00000
H53 H 0.32467 0.88475 0.45706 1.00000
H54 H 0.17533 0.61525 0.95706 1.00000
H55 H 0.82467 0.61525 0.54294 1.00000
H56 H 0.67533 0.88475 0.04294 1.00000
H57 H 0.69049 0.22669 0.64507 1.00000
H58 H 0.80951 0.27331 0.14507 1.00000
H59 H 0.19049 0.27331 0.35493 1.00000
H60 H 0.30951 0.22669 0.85493 1.00000
H61 H 0.30951 0.77331 0.35493 1.00000
H62 H 0.19049 0.72669 0.85493 1.00000
H63 H 0.80951 0.72669 0.64507 1.00000
H64 H 0.69049 0.77331 0.14507 1.00000
H65 H 0.86234 0.37690 0.77289 1.00000
H66 H 0.63766 0.12310 0.27289 1.00000
H67 H 0.36234 0.12310 0.22711 1.00000
H68 H 0.13766 0.37690 0.72711 1.00000
H69 H 0.13766 0.62310 0.22711 1.00000
H70 H 0.36234 0.87690 0.72711 1.00000
H71 H 0.63766 0.87690 0.77289 1.00000
H72 H 0.86234 0.62310 0.27289 1.00000
H73 H 0.77465 0.36862 0.72548 1.00000
H74 H 0.72535 0.13138 0.22548 1.00000
H75 H 0.27465 0.13138 0.27452 1.00000
H76 H 0.22535 0.36862 0.77452 1.00000
H77 H 0.22535 0.63138 0.27452 1.00000
H78 H 0.27465 0.86862 0.77452 1.00000
H79 H 0.72535 0.86862 0.72548 1.00000
H80 H 0.77465 0.63138 0.22548 1.00000
N1 N 0.95208 0.83341 0.64046 1.00000
N2 N 0.54792 0.66659 0.14046 1.00000
N3 N 0.45208 0.66659 0.35954 1.00000
N4 N 0.04792 0.83341 0.85954 1.00000
N5 N 0.04792 0.16659 0.35954 1.00000
N6 N 0.45208 0.33341 0.85954 1.00000
N7 N 0.54792 0.33341 0.64046 1.00000
N8 N 0.95208 0.16659 0.14046 1.00000
N9 N 0.92437 0.04817 0.78630 1.00000
N10 N 0.57563 0.45183 0.28630 1.00000
N11 N 0.42437 0.45183 0.21370 1.00000
N12 N 0.07563 0.04817 0.71370 1.00000
N13 N 0.07563 0.95183 0.21370 1.00000
N14 N 0.42437 0.54817 0.71370 1.00000
N15 N 0.57563 0.54817 0.78630 1.00000
N16 N 0.92437 0.95183 0.28630 1.00000
O1 O 0.82409 0.87455 0.77120 1.00000
O2 O 0.67591 0.62545 0.27120 1.00000
O3 O 0.32409 0.62545 0.22880 1.00000
O4 O 0.17591 0.87455 0.72880 1.00000
O5 O 0.17591 0.12545 0.22880 1.00000
O6 O 0.32409 0.37455 0.72880 1.00000
O7 O 0.67591 0.37455 0.77120 1.00000
O8 O 0.82409 0.12545 0.27120 1.00000
O9 O 0.94348 0.33189 0.34258 1.00000
O10 O 0.55652 0.16811 0.84258 1.00000
O11 O 0.44348 0.16811 0.65742 1.00000
O12 O 0.05652 0.33189 0.15742 1.00000
O13 O 0.05652 0.66811 0.65742 1.00000
O14 O 0.44348 0.83189 0.15742 1.00000
O15 O 0.55652 0.83189 0.34258 1.00000
O16 O 0.94348 0.66811 0.84258 1.00000
O17 O 0.98149 0.21380 0.61832 1.00000
O18 O 0.51851 0.28620 0.11832 1.00000
O19 O 0.48149 0.28620 0.38168 1.00000
O20 O 0.01851 0.21380 0.88168 1.00000
O21 O 0.01851 0.78620 0.38168 1.00000
O22 O 0.48149 0.71380 0.88168 1.00000
O23 O 0.51851 0.71380 0.61832 1.00000
O24 O 0.98149 0.78620 0.11832 1.00000
O25 O 0.85961 0.00031 0.54703 1.00000
O26 O 0.64039 0.49969 0.04703 1.00000
O27 O 0.35961 0.49969 0.45297 1.00000
O28 O 0.14039 0.00031 0.95297 1.00000
O29 O 0.14039 0.99969 0.45297 1.00000
O30 O 0.35961 0.50031 0.95297 1.00000
O31 O 0.64039 0.50031 0.54703 1.00000
O32 O 0.85961 0.99969 0.04703 1.00000
O33 O 0.76976 0.38680 0.39752 1.00000
O34 O 0.73024 0.11320 0.89752 1.00000
O35 O 0.26976 0.11320 0.60248 1.00000
O36 O 0.23024 0.38680 0.10248 1.00000
O37 O 0.23024 0.61320 0.60248 1.00000
O38 O 0.26976 0.88680 0.10248 1.00000
O39 O 0.73024 0.88680 0.39752 1.00000
O40 O 0.76976 0.61320 0.89752 1.00000
O41 O 0.08725 0.42141 0.58737 1.00000
O42 O 0.41275 0.07859 0.08737 1.00000
O43 O 0.58725 0.07859 0.41263 1.00000
O44 O 0.91275 0.42141 0.91263 1.00000
O45 O 0.91275 0.57859 0.41263 1.00000
O46 O 0.58725 0.92141 0.91263 1.00000
O47 O 0.41275 0.92141 0.58737 1.00000
O48 O 0.08725 0.57859 0.08737 1.00000
O49 O 0.71658 0.15751 0.59634 1.00000
O50 O 0.78342 0.34249 0.09634 1.00000
O51 O 0.21658 0.34249 0.40366 1.00000
O52 O 0.28342 0.15751 0.90366 1.00000
O53 O 0.28342 0.84249 0.40366 1.00000
O54 O 0.21658 0.65751 0.90366 1.00000
O55 O 0.78342 0.65751 0.59634 1.00000
O56 O 0.71658 0.84249 0.09634 1.00000
O57 O 0.82800 0.35076 0.69433 1.00000
O58 O 0.67200 0.14924 0.19433 1.00000
O59 O 0.32800 0.14924 0.30567 1.00000
O60 O 0.17200 0.35076 0.80567 1.00000
O61 O 0.17200 0.64924 0.30567 1.00000
O62 O 0.32800 0.85076 0.80567 1.00000
O63 O 0.67200 0.85076 0.69433 1.00000
O64 O 0.82800 0.64924 0.19433 1.00000
