PaH3Se2
Alexandria ALEXAlex-ID: agm005696944 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1880_spg70
PaHSe2 H2
2023-07-10 00:32:37.868957
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696944).
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 agm005696944
data_agm005696944
_cell_length_a 7.87679
_cell_length_b 7.95522
_cell_length_c 8.53033
_cell_angle_alpha 76.78706
_cell_angle_beta 62.50357
_cell_angle_gamma 60.32560
_cell_volume 411.96101
_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
Pa1 Pa 0.57451 0.85097 0.50000 1.00000
Pa2 Pa 0.17549 0.64903 0.00000 1.00000
Pa3 Pa 0.92549 0.14903 0.50000 1.00000
Pa4 Pa 0.82451 0.35097 1.00000 1.00000
H1 H 0.24710 0.74375 0.17243 1.00000
H2 H 0.16328 0.25625 0.82757 1.00000
H3 H 0.00915 0.74375 0.82757 1.00000
H4 H 0.58047 0.25625 0.17243 1.00000
H5 H 0.50290 0.75625 0.32757 1.00000
H6 H 0.58672 0.24375 0.67243 1.00000
H7 H 0.74085 0.75625 0.67243 1.00000
H8 H 0.43123 0.13753 0.50000 1.00000
H9 H 0.68123 0.63753 1.00000 1.00000
H10 H 0.31877 0.36247 0.00000 1.00000
H11 H 0.06877 0.86247 0.50000 1.00000
H12 H 0.16953 0.24375 0.32757 1.00000
Se1 Se 0.87099 0.50000 0.25801 1.00000
Se2 Se 0.12099 1.00000 0.75801 1.00000
Se3 Se 0.87901 0.00000 0.24199 1.00000
Se4 Se 0.62901 0.50000 0.74199 1.00000
Se5 Se 0.35843 0.00000 0.28315 1.00000
Se6 Se 0.64157 1.00000 0.71685 1.00000
Se7 Se 0.39157 0.50000 0.21685 1.00000
Se8 Se 0.10843 0.50000 0.78315 1.00000
