Ni12Ir2Rh5
Alexandria ALEXAlex-ID: agm003370486 · 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
A2B5C12_32_spg12
IrRh6 Ni NiIr
2022-02-07 14:40:30.739340
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370486).
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 agm003370486
data_agm003370486
_cell_length_a 7.59812
_cell_length_b 6.86466
_cell_length_c 5.51248
_cell_angle_alpha 91.39517
_cell_angle_beta 90.00000
_cell_angle_gamma 123.60215
_cell_volume 239.37541
_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
Ni1 Ni 0.13405 0.26809 0.90669 1.00000
Ni2 Ni 0.04987 0.60342 0.80003 1.00000
Ni3 Ni 0.55356 0.60342 0.80003 1.00000
Ni4 Ni 0.16528 0.78983 0.40214 1.00000
Ni5 Ni 0.62455 0.78983 0.40214 1.00000
Ni6 Ni 0.44986 0.89972 0.69962 1.00000
Ni7 Ni 0.55014 0.10028 0.30038 1.00000
Ni8 Ni 0.83472 0.21017 0.59786 1.00000
Ni9 Ni 0.37545 0.21017 0.59786 1.00000
Ni10 Ni 0.95013 0.39658 0.19997 1.00000
Ni11 Ni 0.44644 0.39658 0.19997 1.00000
Ni12 Ni 0.86595 0.73191 0.09331 1.00000
Ir1 Ir 0.75115 0.00000 1.00000 1.00000
Ir2 Ir 0.24885 1.00000 0.00000 1.00000
Rh1 Rh 0.23589 0.47179 0.50364 1.00000
Rh2 Rh 0.34162 0.68325 0.09218 1.00000
Rh3 Rh 0.00000 0.00000 0.50000 1.00000
Rh4 Rh 0.65838 0.31675 0.90782 1.00000
Rh5 Rh 0.76411 0.52821 0.49636 1.00000
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