La2Zr5Mn2
Alexandria ALEXAlex-ID: agm009928095 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_51_spg11
La ZrMn2 Zr
2024-04-19 05:15:43.242998
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009928095).
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 agm009928095
data_agm009928095
_cell_length_a 9.67911
_cell_length_b 9.67911
_cell_length_c 6.90901
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 138.32302
_cell_volume 430.39116
_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
La1 La 0.26952 0.73048 0.00000 1.00000
La2 La 0.76952 0.23048 0.50000 1.00000
La3 La 0.73048 0.26952 0.00000 1.00000
La4 La 0.23048 0.76952 0.50000 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.00000 0.00000 0.50000 1.00000
Zr3 Zr 0.70870 0.90944 0.18975 1.00000
Zr4 Zr 0.09056 0.29130 0.81025 1.00000
Zr5 Zr 0.59056 0.79130 0.68975 1.00000
Zr6 Zr 0.20870 0.40944 0.31025 1.00000
Zr7 Zr 0.29130 0.09056 0.81025 1.00000
Zr8 Zr 0.90944 0.70870 0.18975 1.00000
Zr9 Zr 0.40944 0.20870 0.31025 1.00000
Zr10 Zr 0.79130 0.59056 0.68975 1.00000
Mn1 Mn 0.60688 0.60688 0.39177 1.00000
Mn2 Mn 0.39312 0.39312 0.60823 1.00000
Mn3 Mn 0.89312 0.89312 0.89177 1.00000
Mn4 Mn 0.10688 0.10688 0.10823 1.00000
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