Pm2(ScH3)3
Alexandria ALEXAlex-ID: agm006197341 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_48_spg166
ScH2 Pm PmH2
2024-02-07 11:02:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197341).
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 agm006197341
data_agm006197341
_cell_length_a 6.50386
_cell_length_b 4.53790
_cell_length_c 6.26927
_cell_angle_alpha 111.23432
_cell_angle_beta 74.60812
_cell_angle_gamma 110.42171
_cell_volume 159.56764
_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
Pm1 Pm 0.34884 0.55498 0.76167 1.00000
Pm2 Pm 0.65116 0.44502 0.23833 1.00000
Sc1 Sc 0.20810 0.79397 0.38004 1.00000
Sc2 Sc 1.00000 1.00000 1.00000 1.00000
Sc3 Sc 0.79190 0.20603 0.61997 1.00000
H1 H 0.94238 0.90327 0.32629 1.00000
H2 H 0.94243 0.36548 0.32626 1.00000
H3 H 0.50000 0.00000 1.00000 1.00000
H4 H 0.05757 0.63452 0.67374 1.00000
H5 H 0.71941 0.67509 0.63120 1.00000
H6 H 0.28059 0.32491 0.36880 1.00000
H7 H 0.05761 0.09673 0.67371 1.00000
H8 H 1.00000 0.50000 1.00000 1.00000
H9 H 0.50000 0.50000 1.00000 1.00000
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