Ba3CaRh
Alexandria ALEXAlex-ID: agm005753136 · 空间群: P4_1 (#76)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_24_spg76
Ba6Rh Ca5Rh2 CaRh2
2023-07-03 03:22:31.460898
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753136).
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 agm005753136
data_agm005753136
_cell_length_a 8.32748
_cell_length_b 8.32748
_cell_length_c 14.28595
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 990.68576
_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 0.58459 0.33003 0.12193 1.00000
Ba2 Ba 0.68565 0.02144 0.87490 1.00000
Ba3 Ba 0.66997 0.58459 0.37193 1.00000
Ba4 Ba 0.81101 0.08800 0.35336 1.00000
Ba5 Ba 0.97856 0.68565 0.12490 1.00000
Ba6 Ba 0.91200 0.81101 0.60336 1.00000
Ba7 Ba 0.08800 0.18899 0.10336 1.00000
Ba8 Ba 0.02144 0.31435 0.62490 1.00000
Ba9 Ba 0.18899 0.91200 0.85336 1.00000
Ba10 Ba 0.33003 0.41541 0.87193 1.00000
Ba11 Ba 0.31435 0.97856 0.37490 1.00000
Ba12 Ba 0.41541 0.66997 0.62193 1.00000
Ca1 Ca 0.52680 0.15962 0.60009 1.00000
Ca2 Ca 0.84038 0.52680 0.85009 1.00000
Ca3 Ca 0.15962 0.47320 0.35009 1.00000
Ca4 Ca 0.47320 0.84038 0.10009 1.00000
Rh1 Rh 0.60014 0.89597 0.49100 1.00000
Rh2 Rh 0.89597 0.39986 0.24100 1.00000
Rh3 Rh 0.10403 0.60014 0.74100 1.00000
Rh4 Rh 0.39986 0.10403 0.99100 1.00000
