Nd4Mg3O10
Alexandria ALEXAlex-ID: agm008334148 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C10_3_spg139
Nd2O3 MgO NdO2
2024-06-05 03:37:14.357379
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008334148).
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 agm008334148
data_agm008334148
_cell_length_a 14.22972
_cell_length_b 14.22972
_cell_length_c 14.22972
_cell_angle_alpha 164.23536
_cell_angle_beta 164.23536
_cell_angle_gamma 22.36605
_cell_volume 212.63987
_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 0.56729 0.56729 0.00000 1.00000
Nd2 Nd 0.43271 0.43271 0.00000 1.00000
Nd3 Nd 0.30134 0.30134 0.00000 1.00000
Nd4 Nd 0.69866 0.69866 0.00000 1.00000
Mg1 Mg 0.14148 0.14148 0.00000 1.00000
Mg2 Mg 0.85852 0.85852 0.00000 1.00000
Mg3 Mg 0.00000 0.00000 0.00000 1.00000
O1 O 0.14201 0.64201 0.50000 1.00000
O2 O 0.07042 0.07042 0.00000 1.00000
O3 O 0.64201 0.14201 0.50000 1.00000
O4 O 0.85799 0.35799 0.50000 1.00000
O5 O 0.35799 0.85799 0.50000 1.00000
O6 O 0.92958 0.92958 0.00000 1.00000
O7 O 0.21870 0.21870 0.00000 1.00000
O8 O 0.78130 0.78130 0.00000 1.00000
O9 O 0.00000 0.50000 0.50000 1.00000
O10 O 0.50000 0.00000 0.50000 1.00000
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