Zr3MnIr2
Alexandria ALEXAlex-ID: agm033995253 · 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
AB2C3_2535_spg2
Zr5Ir3 Zr2Mn3Ir ZrIr
2025-04-14 03:59:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033995253).
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 agm033995253
data_agm033995253
_cell_length_a 4.66064
_cell_length_b 7.36159
_cell_length_c 7.25437
_cell_angle_alpha 65.96450
_cell_angle_beta 71.14014
_cell_angle_gamma 71.45089
_cell_volume 210.04464
_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
Zr1 Zr 0.91545 0.36279 0.96650 1.00000
Zr2 Zr 0.41487 0.87892 0.45315 1.00000
Zr3 Zr 0.57721 0.04146 0.96437 1.00000
Zr4 Zr 0.24760 0.70456 0.96093 1.00000
Zr5 Zr 0.08268 0.53713 0.45880 1.00000
Zr6 Zr 0.75317 0.20027 0.45526 1.00000
Mn1 Mn 0.99879 0.95365 0.20961 1.00000
Mn2 Mn 0.33153 0.28812 0.20998 1.00000
Ir1 Ir 0.16525 0.12082 0.70980 1.00000
Ir2 Ir 0.66515 0.62084 0.20986 1.00000
Ir3 Ir 0.83426 0.78637 0.70609 1.00000
Ir4 Ir 0.49597 0.45539 0.71362 1.00000
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