Sm3ZrGa4O
Alexandria ALEXAlex-ID: agm085779550 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_278_spg8
ZrGa SmGa SmGa2 Sm2O3
2025-02-23 10:16:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085779550).
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 agm085779550
data_agm085779550
_cell_length_a 5.85666
_cell_length_b 5.68870
_cell_length_c 6.19280
_cell_angle_alpha 84.39026
_cell_angle_beta 80.22406
_cell_angle_gamma 71.90085
_cell_volume 193.04466
_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 0.37746 0.05720 0.68878 1.00000
Sm2 Sm 0.68764 0.42332 0.43297 1.00000
Sm3 Sm 0.96523 0.66977 0.80012 1.00000
Zr1 Zr 0.08664 0.86817 0.26983 1.00000
Ga1 Ga 0.20778 0.34323 0.23920 1.00000
Ga2 Ga 0.85132 0.19558 0.95669 1.00000
Ga3 Ga 0.56543 0.92240 0.15312 1.00000
Ga4 Ga 0.46368 0.55649 0.93255 1.00000
O1 O 0.79483 0.96383 0.52674 1.00000
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