Th6Ir2PdPt3
Alexandria ALEXAlex-ID: agm034256771 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Th2IrPt Th2IrPd ThPt
2025-01-03 07:18:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034256771).
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 agm034256771
data_agm034256771
_cell_length_a 9.33953
_cell_length_b 9.33953
_cell_length_c 8.36965
_cell_angle_alpha 76.92016
_cell_angle_beta 103.07984
_cell_angle_gamma 154.17417
_cell_volume 309.34880
_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
Th1 Th 0.33140 0.66860 0.90851 1.00000
Th2 Th 0.66882 0.33118 0.57754 1.00000
Th3 Th 0.66860 0.33140 0.09149 1.00000
Th4 Th 0.00388 0.99612 0.25411 1.00000
Th5 Th 0.99612 0.00388 0.74589 1.00000
Th6 Th 0.33118 0.66882 0.42246 1.00000
Ir1 Ir 0.83389 0.16611 0.66901 1.00000
Ir2 Ir 0.16611 0.83389 0.33099 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.83599 0.16401 0.16610 1.00000
Pt3 Pt 0.16401 0.83599 0.83390 1.00000
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