CsP2H3N
Alexandria ALEXAlex-ID: agm005244996 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_166_spg14
Cs3P7 Cs2P3 H3N
2023-05-11 08:16:35.506919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244996).
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 agm005244996
data_agm005244996
_cell_length_a 12.83593
_cell_length_b 6.90935
_cell_length_c 6.83126
_cell_angle_alpha 72.49416
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 577.79178
_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
Cs1 Cs 0.37239 0.68864 0.76716 1.00000
Cs2 Cs 0.87239 0.81136 0.23284 1.00000
Cs3 Cs 0.62761 0.31136 0.23284 1.00000
Cs4 Cs 0.12761 0.18864 0.76716 1.00000
P1 P 0.47498 0.86074 0.21331 1.00000
P2 P 0.97498 0.63926 0.78669 1.00000
P3 P 0.52502 0.13926 0.78669 1.00000
P4 P 0.02502 0.36074 0.21331 1.00000
P5 P 0.10103 0.61742 0.00048 1.00000
P6 P 0.60103 0.88258 0.99952 1.00000
P7 P 0.89897 0.38258 0.99952 1.00000
P8 P 0.39897 0.11742 0.00048 1.00000
H1 H 0.22867 0.86759 0.31781 1.00000
H2 H 0.72867 0.63241 0.68219 1.00000
H3 H 0.77133 0.13241 0.68219 1.00000
H4 H 0.27133 0.36759 0.31781 1.00000
H5 H 0.14349 0.02897 0.35495 1.00000
H6 H 0.64349 0.47103 0.64505 1.00000
H7 H 0.85651 0.97103 0.64505 1.00000
H8 H 0.35651 0.52897 0.35495 1.00000
H9 H 0.13431 0.78742 0.48363 1.00000
H10 H 0.63431 0.71258 0.51637 1.00000
H11 H 0.86569 0.21258 0.51637 1.00000
H12 H 0.36569 0.28742 0.48363 1.00000
N1 N 0.18695 0.90325 0.43022 1.00000
N2 N 0.68695 0.59675 0.56978 1.00000
N3 N 0.81305 0.09675 0.56978 1.00000
N4 N 0.31305 0.40325 0.43022 1.00000
