KMgSnHIr
Alexandria ALEXAlex-ID: agm007107454 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE_1736_spg8
Mg2SnIr3 Mg2SnIr KSn K3H6Ir
2024-03-06 02:33:09.569188
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007107454).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007107454
data_agm007107454
_cell_length_a 6.93849
_cell_length_b 6.93849
_cell_length_c 6.93849
_cell_angle_alpha 39.16131
_cell_angle_beta 39.16131
_cell_angle_gamma 39.16131
_cell_volume 119.83781
_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
K1 K 0.61478 0.61478 0.61478 1.00000
Mg1 Mg 0.79904 0.79904 0.79904 1.00000
Sn1 Sn 0.08750 0.08750 0.08750 1.00000
H1 H 0.33557 0.33557 0.33557 1.00000
Ir1 Ir 0.42099 0.42099 0.42099 1.00000
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