Ca2CoGe2Ru
Alexandria ALEXAlex-ID: agm045067005 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_519_spg15
Ca3(CoGe)4 CaGeRu Ca2Ge Co
2025-01-17 17:55:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045067005).
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 agm045067005
data_agm045067005
_cell_length_a 7.96300
_cell_length_b 7.96300
_cell_length_c 6.01240
_cell_angle_alpha 67.85118
_cell_angle_beta 112.14882
_cell_angle_gamma 136.29028
_cell_volume 240.72676
_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 0.90915 0.59014 0.65928 1.00000
Ca2 Ca 0.09085 0.40986 0.34072 1.00000
Ca3 Ca 0.59014 0.90915 0.84072 1.00000
Ca4 Ca 0.40986 0.09085 0.15928 1.00000
Co1 Co 0.50006 0.50006 0.25000 1.00000
Co2 Co 0.49994 0.49994 0.75000 1.00000
Ge1 Ge 0.35249 0.16677 0.59266 1.00000
Ge2 Ge 0.83323 0.64751 0.09266 1.00000
Ge3 Ge 0.16677 0.35249 0.90734 1.00000
Ge4 Ge 0.64751 0.83323 0.40734 1.00000
Ru1 Ru 0.99993 0.99993 0.25000 1.00000
Ru2 Ru 0.00007 0.00007 0.75000 1.00000
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