Ba3Ca2Th3
Alexandria ALEXAlex-ID: agm009351046 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_15_spg12
Ba Ca Th
2024-06-24 11:43:41.665630
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009351046).
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 agm009351046
data_agm009351046
_cell_length_a 10.86903
_cell_length_b 10.86903
_cell_length_c 10.86903
_cell_angle_alpha 151.46077
_cell_angle_beta 146.78263
_cell_angle_gamma 44.34955
_cell_volume 335.09243
_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 0.87144 0.37144 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.12856 0.62856 0.50000 1.00000
Ca1 Ca 0.25778 0.25778 0.00000 1.00000
Ca2 Ca 0.74222 0.74222 0.00000 1.00000
Th1 Th 0.39527 0.89527 0.50000 1.00000
Th2 Th 0.60473 0.10473 0.50000 1.00000
Th3 Th 0.50000 0.50000 0.00000 1.00000
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