Er(Sc2H5)2
Alexandria ALEXAlex-ID: agm006512502 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_123_spg12
ScH2 ErH2
2024-05-09 17:39:37.142343
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006512502).
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 agm006512502
data_agm006512502
_cell_length_a 14.01248
_cell_length_b 14.01248
_cell_length_c 14.01248
_cell_angle_alpha 14.02942
_cell_angle_beta 14.02942
_cell_angle_gamma 14.02942
_cell_volume 140.72690
_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
Er1 Er 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.40218 0.40218 0.40218 1.00000
Sc2 Sc 0.80070 0.80070 0.80070 1.00000
Sc3 Sc 0.19930 0.19930 0.19930 1.00000
Sc4 Sc 0.59782 0.59782 0.59782 1.00000
H1 H 0.94695 0.94695 0.94695 1.00000
H2 H 0.14974 0.14974 0.14974 1.00000
H3 H 0.54825 0.54825 0.54825 1.00000
H4 H 0.35283 0.35283 0.35283 1.00000
H5 H 0.75118 0.75118 0.75118 1.00000
H6 H 0.64717 0.64717 0.64717 1.00000
H7 H 0.85026 0.85026 0.85026 1.00000
H8 H 0.24882 0.24882 0.24882 1.00000
H9 H 0.05305 0.05305 0.05305 1.00000
H10 H 0.45175 0.45175 0.45175 1.00000
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