Nd7MnI12
Alexandria ALEXAlex-ID: agm005779489 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_48_spg148
Nd Mn NdI2
2023-07-16 02:20:43.356247
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779489).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005779489
data_agm005779489
_cell_length_a 11.19269
_cell_length_b 10.02556
_cell_length_c 10.02556
_cell_angle_alpha 106.99385
_cell_angle_beta 111.84758
_cell_angle_gamma 111.84758
_cell_volume 839.35149
_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
Nd1 Nd 0.09532 0.80003 0.07155 1.00000
Nd2 Nd 0.97623 0.07155 0.27151 1.00000
Nd3 Nd 0.70472 0.72849 0.80003 1.00000
Nd4 Nd 0.50000 0.00000 0.00000 1.00000
Nd5 Nd 0.29528 0.27151 0.19997 1.00000
Nd6 Nd 0.02377 0.92845 0.72849 1.00000
Nd7 Nd 0.90468 0.19997 0.92845 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
I1 I 0.22632 0.54301 0.15228 1.00000
I2 I 0.92596 0.15228 0.60927 1.00000
I3 I 0.61525 0.77378 0.07916 1.00000
I4 I 0.46391 0.07916 0.30538 1.00000
I5 I 0.31669 0.39073 0.54301 1.00000
I6 I 0.15853 0.69462 0.77378 1.00000
I7 I 0.84147 0.30538 0.22622 1.00000
I8 I 0.68331 0.60927 0.45699 1.00000
I9 I 0.53609 0.92084 0.69462 1.00000
I10 I 0.38475 0.22622 0.92084 1.00000
I11 I 0.07404 0.84772 0.39073 1.00000
I12 I 0.77368 0.45699 0.84772 1.00000
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