Sm3(ZrTi)2
Alexandria ALEXAlex-ID: agm009404017 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_21_spg12
Sm Zr Ti
2024-06-28 00:45:17.076699
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009404017).
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 agm009404017
data_agm009404017
_cell_length_a 7.83889
_cell_length_b 7.83889
_cell_length_c 7.83889
_cell_angle_alpha 39.59134
_cell_angle_beta 39.59134
_cell_angle_gamma 39.59134
_cell_volume 176.14108
_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 0.00000 0.00000 0.00000 1.00000
Sm2 Sm 0.83718 0.83718 0.83718 1.00000
Sm3 Sm 0.16282 0.16282 0.16282 1.00000
Zr1 Zr 0.57497 0.57497 0.57497 1.00000
Zr2 Zr 0.42503 0.42503 0.42503 1.00000
Ti1 Ti 0.70026 0.70026 0.70026 1.00000
Ti2 Ti 0.29974 0.29974 0.29974 1.00000
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