Ca2(TiRh)3
Alexandria ALEXAlex-ID: agm010072016 · 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_16_spg71
TiRh Ca3Rh Ti2Rh
2024-03-23 18:09:44.015326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010072016).
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 agm010072016
data_agm010072016
_cell_length_a 12.81377
_cell_length_b 12.81377
_cell_length_c 12.81377
_cell_angle_alpha 166.04490
_cell_angle_beta 160.83510
_cell_angle_gamma 23.78537
_cell_volume 166.53336
_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 0.69134 0.19134 0.50000 1.00000
Ca2 Ca 0.30866 0.80866 0.50000 1.00000
Ti1 Ti 0.90788 0.90788 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
Ti3 Ti 0.09212 0.09212 0.00000 1.00000
Rh1 Rh 0.41550 0.41550 0.00000 1.00000
Rh2 Rh 0.58450 0.58450 0.00000 1.00000
Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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