Ca3Cd7Ge4
Alexandria ALEXAlex-ID: agm005693233 · 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
A3B4C7_8_spg12
CaCdGe Ge Cd
2023-06-29 16:45:01.374947
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693233).
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 agm005693233
data_agm005693233
_cell_length_a 4.53093
_cell_length_b 8.75519
_cell_length_c 9.08023
_cell_angle_alpha 71.55371
_cell_angle_beta 75.55240
_cell_angle_gamma 75.00369
_cell_volume 324.49108
_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 0.29762 0.18967 0.21510 1.00000
Ca2 Ca 0.70238 0.81033 0.78490 1.00000
Ca3 Ca 0.00000 0.50000 0.50000 1.00000
Cd1 Cd 0.33849 0.80853 0.51450 1.00000
Cd2 Cd 0.48851 0.19968 0.82330 1.00000
Cd3 Cd 0.83900 0.38389 0.93812 1.00000
Cd4 Cd 0.66151 0.19147 0.48550 1.00000
Cd5 Cd 0.16100 0.61611 0.06188 1.00000
Cd6 Cd 0.00000 0.00000 0.00000 1.00000
Cd7 Cd 0.51149 0.80032 0.17670 1.00000
Ge1 Ge 0.65156 0.46053 0.23634 1.00000
Ge2 Ge 0.34844 0.53947 0.76366 1.00000
Ge3 Ge 0.86476 0.92584 0.34464 1.00000
Ge4 Ge 0.13524 0.07416 0.65536 1.00000
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