Zr2MnCo2B2Ir3
Alexandria ALEXAlex-ID: agm010750952 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E3_4_spg10
Zr2MnIr3 ZrCo3B2 Mn2B Zr2BIr6
2024-07-20 06:29:55.315012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010750952).
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 agm010750952
data_agm010750952
_cell_length_a 3.16346
_cell_length_b 9.06217
_cell_length_c 9.11314
_cell_angle_alpha 89.55529
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 261.24648
_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 0.00000 0.82314 0.66893 1.00000
Zr2 Zr 0.00000 0.17686 0.33107 1.00000
Zr3 Zr 0.00000 0.67602 0.18162 1.00000
Zr4 Zr 0.00000 0.32398 0.81838 1.00000
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.50000 0.50000 0.00000 1.00000
Co3 Co 0.50000 0.27550 0.56394 1.00000
Co4 Co 0.50000 0.72450 0.43606 1.00000
B1 B 0.00000 0.38658 0.11143 1.00000
B2 B 0.00000 0.61342 0.88857 1.00000
B3 B 0.00000 0.12514 0.61021 1.00000
B4 B 0.00000 0.87486 0.38979 1.00000
Ir1 Ir 0.50000 0.22181 0.06651 1.00000
Ir2 Ir 0.50000 0.77819 0.93349 1.00000
Ir3 Ir 0.50000 0.43595 0.28114 1.00000
Ir4 Ir 0.50000 0.56405 0.71886 1.00000
Ir5 Ir 0.50000 0.93231 0.22591 1.00000
Ir6 Ir 0.50000 0.06769 0.77409 1.00000
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