Ni6Ir2W
Alexandria ALEXAlex-ID: agm005674508 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1955_spg2
Ir3W Ni2IrW Ni
2023-07-08 23:06:35.337892
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674508).
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 agm005674508
data_agm005674508
_cell_length_a 6.17775
_cell_length_b 6.80030
_cell_length_c 6.69577
_cell_angle_alpha 54.61986
_cell_angle_beta 86.09959
_cell_angle_gamma 77.23007
_cell_volume 223.03624
_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 0.40489 0.54445 0.66100 1.00000
Ni2 Ni 0.29463 0.98348 0.54906 1.00000
Ni3 Ni 0.59511 0.45555 0.33900 1.00000
Ni4 Ni 0.70537 0.01652 0.45094 1.00000
Ni5 Ni 0.92562 0.12902 0.67388 1.00000
Ni6 Ni 0.36903 0.35330 0.11397 1.00000
Ni7 Ni 0.07438 0.87098 0.32612 1.00000
Ni8 Ni 0.63097 0.64670 0.88603 1.00000
Ni9 Ni 0.26061 0.79344 0.00862 1.00000
Ni10 Ni 0.03876 0.68575 0.78837 1.00000
Ni11 Ni 0.73939 0.20656 0.99138 1.00000
Ni12 Ni 0.96124 0.31425 0.21163 1.00000
Ir1 Ir 0.47499 0.91066 0.23638 1.00000
Ir2 Ir 0.81263 0.57377 0.57380 1.00000
Ir3 Ir 0.52501 0.08934 0.76362 1.00000
Ir4 Ir 0.18737 0.42623 0.42620 1.00000
W1 W 0.85275 0.75933 0.10201 1.00000
W2 W 0.14725 0.24067 0.89799 1.00000
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