BaNaSmMn(GeO3)4
Alexandria ALEXAlex-ID: agm010508317 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE4F12_1_spg5
MnGeO3 BaNaSm(GeO3)3
2024-04-23 01:08:55.029509
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010508317).
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 agm010508317
data_agm010508317
_cell_length_a 7.29845
_cell_length_b 7.29845
_cell_length_c 5.65520
_cell_angle_alpha 79.96097
_cell_angle_beta 79.96097
_cell_angle_gamma 85.92725
_cell_volume 291.82714
_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
Ba1 Ba 0.68652 0.31348 0.50000 1.00000
Na1 Na 0.32828 0.67172 0.00000 1.00000
Sm1 Sm 0.10789 0.89211 0.50000 1.00000
Mn1 Mn 0.89892 0.10108 0.00000 1.00000
Ge1 Ge 0.80611 0.62724 0.96974 1.00000
Ge2 Ge 0.37276 0.19389 0.03026 1.00000
Ge3 Ge 0.18978 0.37162 0.53552 1.00000
Ge4 Ge 0.62838 0.81022 0.46448 1.00000
O1 O 0.67186 0.63486 0.72425 1.00000
O2 O 0.36514 0.32814 0.27575 1.00000
O3 O 0.32970 0.37465 0.77097 1.00000
O4 O 0.62535 0.67030 0.22903 1.00000
O5 O 0.88269 0.39718 0.04526 1.00000
O6 O 0.60282 0.11731 0.95474 1.00000
O7 O 0.10572 0.59504 0.44084 1.00000
O8 O 0.40496 0.89428 0.55916 1.00000
O9 O 0.96222 0.80782 0.90122 1.00000
O10 O 0.19218 0.03778 0.09878 1.00000
O11 O 0.03108 0.19238 0.61894 1.00000
O12 O 0.80762 0.96892 0.38106 1.00000
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