NaSmYMoO6
Alexandria ALEXAlex-ID: agm011111409 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_48_spg7
Sm3MoO7 Sm3MoO6 Na2MoO4 Y3MoO6 Y2O3
2024-06-24 11:39:04.259224
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011111409).
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 agm011111409
data_agm011111409
_cell_length_a 5.85380
_cell_length_b 5.50176
_cell_length_c 9.90288
_cell_angle_alpha 57.44133
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 268.81084
_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
Na1 Na 0.74584 0.00488 0.99533 1.00000
Na2 Na 0.25416 0.00488 0.49533 1.00000
Sm1 Sm 0.18999 0.21688 0.75895 1.00000
Sm2 Sm 0.81001 0.21688 0.25895 1.00000
Y1 Y 0.69540 0.78588 0.73080 1.00000
Y2 Y 0.30460 0.78588 0.23080 1.00000
Mo1 Mo 0.24881 0.49941 0.00008 1.00000
Mo2 Mo 0.75119 0.49941 0.50008 1.00000
O1 O 0.07098 0.16328 0.04973 1.00000
O2 O 0.58848 0.83635 0.46137 1.00000
O3 O 0.41152 0.83635 0.96137 1.00000
O4 O 0.92902 0.16328 0.54973 1.00000
O5 O 0.51865 0.22303 0.10079 1.00000
O6 O 0.03488 0.76431 0.40031 1.00000
O7 O 0.96512 0.76431 0.90031 1.00000
O8 O 0.48135 0.22303 0.60079 1.00000
O9 O 0.34071 0.58087 0.78171 1.00000
O10 O 0.83580 0.42468 0.72081 1.00000
O11 O 0.16420 0.42468 0.22081 1.00000
O12 O 0.65929 0.58087 0.28171 1.00000
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