Ce2Np2Mn3
Alexandria ALEXAlex-ID: agm009968616 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_1708_spg1
Ce Np Mn
2024-03-31 03:56:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009968616).
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 agm009968616
data_agm009968616
_cell_length_a 6.89841
_cell_length_b 6.40872
_cell_length_c 7.45857
_cell_angle_alpha 79.33813
_cell_angle_beta 68.04205
_cell_angle_gamma 55.67375
_cell_volume 252.41728
_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
Ce1 Ce 0.82018 0.22566 0.58883 1.00000
Ce2 Ce 0.83977 0.10357 0.10154 1.00000
Ce3 Ce 0.32862 0.15380 0.34451 1.00000
Ce4 Ce 0.78722 0.56561 0.20718 1.00000
Np1 Np 0.25101 0.91734 0.78800 1.00000
Np2 Np 0.09861 0.64368 0.41402 1.00000
Np3 Np 0.48869 0.05648 0.95085 1.00000
Np4 Np 0.40474 0.60812 0.53436 1.00000
Mn1 Mn 0.32257 0.73001 0.16753 1.00000
Mn2 Mn 0.12529 0.30524 0.76136 1.00000
Mn3 Mn 0.70784 0.84160 0.52989 1.00000
Mn4 Mn 0.31261 0.44943 0.95732 1.00000
Mn5 Mn 0.62364 0.61283 0.84141 1.00000
Mn6 Mn 0.88919 0.78664 0.81320 1.00000
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