Sm3ErGa3
Alexandria ALEXAlex-ID: agm003545154 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_30_spg176
Sm2ErGa2 SmGa
2022-03-24 16:45:21.902178
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545154).
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 agm003545154
data_agm003545154
_cell_length_a 4.85631
_cell_length_b 9.25241
_cell_length_c 9.25241
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 360.03680
_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
Sm1 Sm 0.75000 0.75785 0.74306 1.00000
Sm2 Sm 0.75000 0.25694 0.01479 1.00000
Sm3 Sm 0.75000 0.98521 0.24215 1.00000
Sm4 Sm 0.25000 0.24215 0.25694 1.00000
Sm5 Sm 0.25000 0.74306 0.98521 1.00000
Sm6 Sm 0.25000 0.01479 0.75785 1.00000
Er1 Er 0.25000 0.66667 0.33333 1.00000
Er2 Er 0.75000 0.33333 0.66667 1.00000
Ga1 Ga 0.25000 0.54837 0.60672 1.00000
Ga2 Ga 0.25000 0.39328 0.94165 1.00000
Ga3 Ga 0.25000 0.05835 0.45163 1.00000
Ga4 Ga 0.75000 0.45163 0.39328 1.00000
Ga5 Ga 0.75000 0.60672 0.05835 1.00000
Ga6 Ga 0.75000 0.94165 0.54837 1.00000
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