LaScH2
Alexandria ALEXAlex-ID: agm005113045 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_36_spg160
ScH2 La
2022-07-06 15:27:52.451178
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005113045).
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 agm005113045
data_agm005113045
_cell_length_a 3.37683
_cell_length_b 3.37683
_cell_length_c 6.22723
_cell_angle_alpha 74.26823
_cell_angle_beta 74.26823
_cell_angle_gamma 60.00000
_cell_volume 58.40394
_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
La1 La 0.49349 0.49349 0.51952 1.00000
Sc1 Sc 0.66715 0.66715 0.99855 1.00000
H1 H 0.06069 0.06069 0.81792 1.00000
H2 H 0.27866 0.27866 0.16401 1.00000
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