Ba2Ca2HRh2
Alexandria ALEXAlex-ID: agm007012035 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_142_spg12
Ca3HRh2 Ba2H4Rh Ba6Rh CaRh2
2024-03-06 01:17:49.885079
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007012035).
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 agm007012035
data_agm007012035
_cell_length_a 7.63829
_cell_length_b 7.63829
_cell_length_c 7.07608
_cell_angle_alpha 65.19398
_cell_angle_beta 65.19398
_cell_angle_gamma 30.05494
_cell_volume 186.23643
_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 0.78343 0.78343 0.22784 1.00000
Ba2 Ba 0.21657 0.21657 0.77216 1.00000
Ca1 Ca 0.49465 0.49465 0.73955 1.00000
Ca2 Ca 0.50535 0.50535 0.26045 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.89349 0.89349 0.58303 1.00000
Rh2 Rh 0.10651 0.10651 0.41697 1.00000
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