Ca2Zn3Ge4
Alexandria ALEXAlex-ID: agm003333901 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_75_spg64
Ca3(ZnGe)4 Ca2Zn5Ge3 Ge
2022-01-27 00:40:09.366771
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003333901).
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 agm003333901
data_agm003333901
_cell_length_a 5.88590
_cell_length_b 7.81707
_cell_length_c 8.28769
_cell_angle_alpha 90.00000
_cell_angle_beta 110.79949
_cell_angle_gamma 90.00000
_cell_volume 356.46959
_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 0.11047 0.59010 0.22093 1.00000
Ca2 Ca 0.88953 0.40990 0.77907 1.00000
Ca3 Ca 0.38953 0.09010 0.77907 1.00000
Ca4 Ca 0.61047 0.90990 0.22093 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.00000 1.00000
Zn3 Zn 0.52851 0.75000 0.55703 1.00000
Zn4 Zn 0.97149 0.25000 0.44297 1.00000
Zn5 Zn 0.47149 0.25000 0.44297 1.00000
Zn6 Zn 0.02851 0.75000 0.55703 1.00000
Ge1 Ge 0.69388 0.75000 0.88776 1.00000
Ge2 Ge 0.80612 0.25000 0.11224 1.00000
Ge3 Ge 0.30612 0.25000 0.11224 1.00000
Ge4 Ge 0.19388 0.75000 0.88776 1.00000
Ge5 Ge 0.18240 0.96805 0.36481 1.00000
Ge6 Ge 0.81760 0.03195 0.63519 1.00000
Ge7 Ge 0.31760 0.46805 0.63519 1.00000
Ge8 Ge 0.68240 0.53195 0.36481 1.00000
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