Ca2La(ZrRh2)3
Alexandria ALEXAlex-ID: agm034378993 · 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
AB2C3D6_436_spg12
CaZrRh2 LaRh ZrRh
2025-02-28 11:32:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034378993).
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 agm034378993
data_agm034378993
_cell_length_a 7.40859
_cell_length_b 7.40859
_cell_length_c 8.55994
_cell_angle_alpha 58.81586
_cell_angle_beta 121.18414
_cell_angle_gamma 143.12426
_cell_volume 236.23760
_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
Ca1 Ca 0.32833 0.67167 0.00088 1.00000
Ca2 Ca 0.67167 0.32833 0.99912 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.16802 0.83198 0.50524 1.00000
Zr2 Zr 0.83198 0.16802 0.49476 1.00000
Zr3 Zr 0.50000 0.50000 0.50000 1.00000
Rh1 Rh 0.93188 0.06812 0.28586 1.00000
Rh2 Rh 0.74001 0.25999 0.71302 1.00000
Rh3 Rh 0.06812 0.93188 0.71415 1.00000
Rh4 Rh 0.59362 0.40638 0.28340 1.00000
Rh5 Rh 0.25999 0.74001 0.28698 1.00000
Rh6 Rh 0.40638 0.59362 0.71660 1.00000
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