Nd2Mg(SeO)2
Alexandria ALEXAlex-ID: agm024015630 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_49_spg12
Nd2Se3 Nd2SeO2 MgO
2025-05-25 22:29:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024015630).
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 agm024015630
data_agm024015630
_cell_length_a 6.10015
_cell_length_b 6.10015
_cell_length_c 7.14270
_cell_angle_alpha 60.36215
_cell_angle_beta 119.63785
_cell_angle_gamma 142.61704
_cell_volume 137.63749
_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 0.80759 0.19241 0.25369 1.00000
Nd2 Nd 0.19241 0.80759 0.74631 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.43799 0.56201 0.67528 1.00000
Se2 Se 0.56201 0.43799 0.32472 1.00000
O1 O 0.80625 0.19375 0.92094 1.00000
O2 O 0.19375 0.80625 0.07906 1.00000
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