P2H7Se
Alexandria ALEXAlex-ID: agm006198260 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_935_spg1
H2Se PH3 PSe
2024-02-06 16:32:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198260).
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 agm006198260
data_agm006198260
_cell_length_a 7.05172
_cell_length_b 4.26666
_cell_length_c 8.55874
_cell_angle_alpha 76.43437
_cell_angle_beta 65.28441
_cell_angle_gamma 123.34767
_cell_volume 154.53770
_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
H1 H 0.15628 0.88638 0.99921 1.00000
H2 H 0.60162 0.65554 0.94184 1.00000
H3 H 0.66406 0.69460 0.62341 1.00000
H4 H 0.28929 0.21599 0.38147 1.00000
H5 H 0.18351 0.43910 0.56087 1.00000
H6 H 0.31733 0.73634 0.25793 1.00000
H7 H 0.70133 0.62890 0.93505 1.00000
Se1 Se 0.21425 0.71345 0.87291 1.00000
P1 P 0.67136 0.43062 0.54918 1.00000
P2 P 0.43336 0.65647 0.34633 1.00000
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