Sm8GaIr3I4
Alexandria ALEXAlex-ID: agm004734876 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
Sm2IrI Sm7Ir3 SmGa Sm3GaI3
2023-02-03 16:26:28.385311
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004734876).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004734876
data_agm004734876
_cell_length_a 8.44466
_cell_length_b 9.35153
_cell_length_c 8.44245
_cell_angle_alpha 116.81750
_cell_angle_beta 120.00866
_cell_angle_gamma 90.00000
_cell_volume 492.79035
_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 0.23614 0.68597 0.94980 1.00000
Sm2 Sm 0.23611 0.68596 0.47221 1.00000
Sm3 Sm 0.27104 0.31299 0.54209 1.00000
Sm4 Sm 0.71366 0.68597 0.94980 1.00000
Sm5 Sm 0.28634 0.31403 0.05020 1.00000
Sm6 Sm 0.72896 0.68701 0.45791 1.00000
Sm7 Sm 0.76389 0.31404 0.52779 1.00000
Sm8 Sm 0.76386 0.31403 0.05020 1.00000
Ga1 Ga 0.00000 0.50000 0.00000 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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