NdMoO4
Alexandria ALEXAlex-ID: agm002301351 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_34_spg15
Nd2MoO6 Nd2(MoO4)3 Nd2Mo2O7
2018-12-22 01:06:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301351).
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 agm002301351
data_agm002301351
_cell_length_a 5.17808
_cell_length_b 5.52919
_cell_length_c 6.96718
_cell_angle_alpha 115.88500
_cell_angle_beta 114.46168
_cell_angle_gamma 83.85747
_cell_volume 162.68839
_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
Mo1 Mo 0.84610 0.59607 0.69217 1.00000
Mo2 Mo 0.15391 0.40393 0.30784 1.00000
Nd1 Nd 0.38274 0.13271 0.76545 1.00000
Nd2 Nd 0.61726 0.86729 0.23457 1.00000
O1 O 0.20175 0.56311 0.90787 1.00000
O2 O 0.43594 0.70139 0.43364 1.00000
O3 O 0.99769 0.23223 0.43363 1.00000
O4 O 0.70617 0.84472 0.90789 1.00000
O5 O 0.29379 0.15526 0.09211 1.00000
O6 O 0.00231 0.76776 0.56637 1.00000
O7 O 0.79828 0.43690 0.09212 1.00000
O8 O 0.56406 0.29861 0.56636 1.00000
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