Ba2CaAc
Alexandria ALEXAlex-ID: agm005652610 · 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
ABC2_7576_spg15
Ba Ca Ac
2023-07-14 20:22:22.981334
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652610).
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 agm005652610
data_agm005652610
_cell_length_a 7.01576
_cell_length_b 7.33221
_cell_length_c 10.12668
_cell_angle_alpha 68.78347
_cell_angle_beta 98.36483
_cell_angle_gamma 113.75049
_cell_volume 444.49047
_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 0.93633 0.92945 0.77908 1.00000
Ba2 Ba 0.06367 0.07055 0.22092 1.00000
Ba3 Ba 0.56375 0.29146 0.77910 1.00000
Ba4 Ba 0.43625 0.70854 0.22090 1.00000
Ca1 Ca 0.25040 0.56935 0.86099 1.00000
Ca2 Ca 0.74960 0.43065 0.13901 1.00000
Ac1 Ac 0.00000 0.50000 0.50000 1.00000
Ac2 Ac 0.50000 0.00000 0.50000 1.00000
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