Cs3(CaGe)2
Alexandria ALEXAlex-ID: agm009744360 · 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
A2B2C3_767_spg12
CaGe Cs
2024-03-23 12:18:19.011983
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009744360).
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 agm009744360
data_agm009744360
_cell_length_a 5.63013
_cell_length_b 5.63013
_cell_length_c 17.09653
_cell_angle_alpha 84.95503
_cell_angle_beta 84.95503
_cell_angle_gamma 48.11494
_cell_volume 401.58557
_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
Cs1 Cs 0.31323 0.31323 0.73160 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Cs3 Cs 0.68677 0.68677 0.26840 1.00000
Ca1 Ca 0.63086 0.63086 0.55351 1.00000
Ca2 Ca 0.36914 0.36914 0.44649 1.00000
Ge1 Ge 0.06932 0.06932 0.43194 1.00000
Ge2 Ge 0.93068 0.93068 0.56806 1.00000
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