RbPH3NO3
Alexandria ALEXAlex-ID: agm006331071 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E3_6_spg14
P3H30N7O12 Rb5P3O10 RbPH4(NO)2 RbPO3
2024-12-19 01:22:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006331071).
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 agm006331071
data_agm006331071
_cell_length_a 6.29309
_cell_length_b 7.32422
_cell_length_c 12.16053
_cell_angle_alpha 90.00000
_cell_angle_beta 120.33753
_cell_angle_gamma 90.00000
_cell_volume 483.75054
_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
Rb1 Rb 0.04745 0.48681 0.30119 1.00000
Rb2 Rb 0.04745 0.01319 0.80119 1.00000
Rb3 Rb 0.95255 0.51319 0.69881 1.00000
Rb4 Rb 0.95255 0.98681 0.19881 1.00000
P1 P 0.34271 0.84477 0.59121 1.00000
P2 P 0.34271 0.65523 0.09121 1.00000
P3 P 0.65729 0.15523 0.40879 1.00000
P4 P 0.65729 0.34477 0.90879 1.00000
H1 H 0.46926 0.15469 0.67527 1.00000
H2 H 0.46926 0.34531 0.17527 1.00000
H3 H 0.53074 0.84531 0.32473 1.00000
H4 H 0.53074 0.65469 0.82473 1.00000
H5 H 0.36287 0.13803 0.51638 1.00000
H6 H 0.36287 0.36197 0.01638 1.00000
H7 H 0.63713 0.86197 0.48362 1.00000
H8 H 0.63713 0.63803 0.98362 1.00000
H9 H 0.15927 0.13811 0.57073 1.00000
H10 H 0.15927 0.36189 0.07073 1.00000
H11 H 0.84073 0.86189 0.42927 1.00000
H12 H 0.84073 0.63811 0.92927 1.00000
N1 N 0.33445 0.09245 0.59036 1.00000
N2 N 0.33445 0.40755 0.09036 1.00000
N3 N 0.66555 0.90755 0.40964 1.00000
N4 N 0.66555 0.59245 0.90964 1.00000
O1 O 0.30233 0.78995 0.70026 1.00000
O2 O 0.30233 0.71005 0.20026 1.00000
O3 O 0.69767 0.21005 0.29974 1.00000
O4 O 0.69767 0.28995 0.79974 1.00000
O5 O 0.59830 0.80321 0.61215 1.00000
O6 O 0.59830 0.69679 0.11215 1.00000
O7 O 0.40170 0.19679 0.38785 1.00000
O8 O 0.40170 0.30321 0.88785 1.00000
O9 O 0.12922 0.79952 0.45816 1.00000
O10 O 0.12922 0.70048 0.95816 1.00000
O11 O 0.87078 0.20048 0.54184 1.00000
O12 O 0.87078 0.29952 0.04184 1.00000
