P2H7S
Alexandria ALEXAlex-ID: agm006199024 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1680_spg1
PH3 H2S P
2024-02-23 02:38:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199024).
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
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# CIF generated by HEAS from Alexandria entry agm006199024
data_agm006199024
_cell_length_a 3.32239
_cell_length_b 5.35376
_cell_length_c 8.12673
_cell_angle_alpha 79.27610
_cell_angle_beta 83.40251
_cell_angle_gamma 87.92214
_cell_volume 141.07111
_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
P1 P 0.78047 0.85296 0.44171 1.00000
P2 P 0.23195 0.59824 0.56791 1.00000
H1 H 0.87381 0.80611 0.06674 1.00000
H2 H 0.18281 0.19774 0.81372 1.00000
H3 H 0.75492 0.01666 0.56483 1.00000
H4 H 0.29728 0.43926 0.44452 1.00000
H5 H 0.88046 0.71330 0.00724 1.00000
H6 H 0.26137 0.22816 0.18897 1.00000
H7 H 0.40325 0.31787 0.12869 1.00000
S1 S 0.83368 0.32969 0.77566 1.00000
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