Ca2P4H11NO18
Alexandria ALEXAlex-ID: agm003243288 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D11E18_2_spg1
CaP2H2O7 CaP2(H2O3)3 N2O
2021-12-27 21:31:05.519977
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243288).
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
@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…
# CIF generated by HEAS from Alexandria entry agm003243288
data_agm003243288
_cell_length_a 5.61591
_cell_length_b 6.47331
_cell_length_c 12.76986
_cell_angle_alpha 75.81570
_cell_angle_beta 84.23282
_cell_angle_gamma 65.94029
_cell_volume 410.97336
_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 0.00331 0.28648 0.90082 1.00000
Ca2 Ca 0.00041 0.68875 0.09773 1.00000
P1 P 0.50123 0.20132 0.09218 1.00000
P2 P 0.49819 0.78076 0.90589 1.00000
P3 P 0.80088 0.43572 0.36299 1.00000
P4 P 0.15457 0.61437 0.64219 1.00000
H1 H 0.95585 0.06470 0.71047 1.00000
H2 H 0.00379 0.89990 0.27996 1.00000
H3 H 0.36734 0.93083 0.19567 1.00000
H4 H 0.61874 0.06080 0.80093 1.00000
H5 H 0.97403 0.52743 0.50793 1.00000
H6 H 0.03913 0.97264 0.54231 1.00000
H7 H 0.72657 0.30864 0.69936 1.00000
H8 H 0.27372 0.68832 0.29889 1.00000
H9 H 0.62110 0.39403 0.19061 1.00000
H10 H 0.37638 0.58365 0.81236 1.00000
H11 H 0.46520 0.51553 0.51436 1.00000
N1 N 0.76468 0.03106 0.37517 1.00000
O1 O 0.52049 0.55308 0.39798 1.00000
O2 O 0.43358 0.48127 0.59856 1.00000
O3 O 0.87111 0.13474 0.41957 1.00000
O4 O 0.10361 0.88569 0.61630 1.00000
O5 O 0.53034 0.96024 0.17140 1.00000
O6 O 0.46105 0.02328 0.82520 1.00000
O7 O 0.46338 0.38570 0.16237 1.00000
O8 O 0.53795 0.59537 0.83603 1.00000
O9 O 0.24782 0.31285 0.02928 1.00000
O10 O 0.75127 0.67401 0.96829 1.00000
O11 O 0.83634 0.17354 0.75391 1.00000
O12 O 0.15685 0.80955 0.23987 1.00000
O13 O 0.84043 0.44637 0.24270 1.00000
O14 O 0.15496 0.54106 0.76424 1.00000
O15 O 0.76018 0.13786 0.03316 1.00000
O16 O 0.23939 0.84250 0.96512 1.00000
O17 O 0.00947 0.45816 0.42003 1.00000
O18 O 0.94230 0.58791 0.58676 1.00000
