Cr3(Ir2Rh)2
Alexandria ALEXAlex-ID: agm005658209 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_770_spg15
Cr2IrRh5 CrIr3 CrIr
2023-06-26 23:46:51.285015
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658209).
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 agm005658209
data_agm005658209
_cell_length_a 6.94624
_cell_length_b 7.22951
_cell_length_c 7.22951
_cell_angle_alpha 77.39362
_cell_angle_beta 56.04399
_cell_angle_gamma 56.04059
_cell_volume 247.44401
_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
Cr1 Cr 0.12139 0.07623 0.84386 1.00000
Cr2 Cr 0.37859 0.15614 0.92376 1.00000
Cr3 Cr 0.87861 0.92377 0.15614 1.00000
Cr4 Cr 0.62141 0.84386 0.07624 1.00000
Cr5 Cr 0.74999 0.34520 0.65480 1.00000
Cr6 Cr 0.25001 0.65480 0.34520 1.00000
Ir1 Ir 0.57278 0.27914 0.06212 1.00000
Ir2 Ir 0.92722 0.93787 0.72086 1.00000
Ir3 Ir 0.42722 0.72086 0.93788 1.00000
Ir4 Ir 0.07278 0.06213 0.27914 1.00000
Ir5 Ir 0.02520 0.47872 0.30661 1.00000
Ir6 Ir 0.47478 0.69340 0.52130 1.00000
Ir7 Ir 0.97480 0.52128 0.69339 1.00000
Ir8 Ir 0.52522 0.30660 0.47870 1.00000
Rh1 Rh 0.81843 0.43235 0.11138 1.00000
Rh2 Rh 0.68158 0.88862 0.56764 1.00000
Rh3 Rh 0.18157 0.56765 0.88862 1.00000
Rh4 Rh 0.31842 0.11138 0.43236 1.00000
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