Sc2PaH7
Alexandria ALEXAlex-ID: agm006203643 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_870_spg1
PaH3 ScH2
2023-12-05 03:56:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006203643).
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 agm006203643
data_agm006203643
_cell_length_a 6.17139
_cell_length_b 4.87322
_cell_length_c 6.17011
_cell_angle_alpha 113.27557
_cell_angle_beta 33.18507
_cell_angle_gamma 113.24719
_cell_volume 92.54243
_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
Sc1 Sc 0.63914 0.07151 0.66274 1.00000
Sc2 Sc 0.30722 0.73934 0.33070 1.00000
H1 H 0.14615 0.82383 0.16973 1.00000
H2 H 0.79882 0.95922 0.82235 1.00000
H3 H 0.58543 0.40790 0.60927 1.00000
H4 H 0.14753 0.30791 0.17123 1.00000
H5 H 0.47295 0.69270 0.49701 1.00000
H6 H 0.36158 0.18270 0.38467 1.00000
H7 H 0.80034 0.47772 0.82369 1.00000
Pa1 Pa 0.97323 0.39456 0.99678 1.00000
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