Mg2Sc5H2
Alexandria ALEXAlex-ID: agm007160981 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_490_spg12
MgSc2 Mg(ScH)2 Sc
2024-03-05 07:36:37.309114
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007160981).
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 agm007160981
data_agm007160981
_cell_length_a 5.49034
_cell_length_b 5.49034
_cell_length_c 7.55633
_cell_angle_alpha 78.31303
_cell_angle_beta 78.31303
_cell_angle_gamma 48.82684
_cell_volume 167.15654
_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
Mg1 Mg 0.28115 0.28115 0.13518 1.00000
Mg2 Mg 0.71885 0.71885 0.86482 1.00000
Sc1 Sc 0.44205 0.44205 0.71135 1.00000
Sc2 Sc 0.55795 0.55795 0.28865 1.00000
Sc3 Sc 0.14328 0.14328 0.54812 1.00000
Sc4 Sc 0.85672 0.85672 0.45188 1.00000
Sc5 Sc 0.00000 0.00000 0.00000 1.00000
H1 H 0.36404 0.36404 0.47943 1.00000
H2 H 0.63596 0.63596 0.52057 1.00000
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