KSm3MgV3O12
Alexandria ALEXAlex-ID: agm010458767 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D3E12_21_spg1
Sm2MgVO6 K3SmV2O8 SmVO3 SmVO4 MgO
2024-05-14 23:40:10.319912
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010458767).
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
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# CIF generated by HEAS from Alexandria entry agm010458767
data_agm010458767
_cell_length_a 5.44916
_cell_length_b 5.61784
_cell_length_c 7.78027
_cell_angle_alpha 90.20280
_cell_angle_beta 90.05580
_cell_angle_gamma 91.27066
_cell_volume 238.11389
_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
K1 K 0.50655 0.52698 0.24583 1.00000
Sm1 Sm 0.98646 0.04745 0.24242 1.00000
Sm2 Sm 0.48444 0.44277 0.75672 1.00000
Sm3 Sm 0.00849 0.95331 0.75644 1.00000
Mg1 Mg 0.99785 0.50297 0.00168 1.00000
V1 V 0.50630 0.00123 0.49705 1.00000
V2 V 0.00176 0.50743 0.49766 1.00000
V3 V 0.50422 0.99470 0.00159 1.00000
O1 O 0.40604 0.99071 0.25291 1.00000
O2 O 0.04054 0.46926 0.26847 1.00000
O3 O 0.58522 0.01775 0.74640 1.00000
O4 O 0.91139 0.52491 0.73598 1.00000
O5 O 0.21714 0.20782 0.95359 1.00000
O6 O 0.29233 0.72063 0.55300 1.00000
O7 O 0.80942 0.80797 0.46299 1.00000
O8 O 0.70802 0.26302 0.02276 1.00000
O9 O 0.80733 0.81021 0.03264 1.00000
O10 O 0.70937 0.26806 0.47472 1.00000
O11 O 0.21555 0.21741 0.55421 1.00000
O12 O 0.30157 0.72542 0.94294 1.00000
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