CaZnGaAg3
Alexandria ALEXAlex-ID: agm005045189 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_367_spg63
Ca4Ga7Ag5 Ca(ZnAg2)4 CaGaAg Ca2Ag7
2023-03-24 18:01:12.826170
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005045189).
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 agm005045189
data_agm005045189
_cell_length_a 5.91936
_cell_length_b 6.78233
_cell_length_c 7.20618
_cell_angle_alpha 118.07268
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 255.27039
_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 0.75000 0.29271 0.58542 1.00000
Ca2 Ca 0.25000 0.70729 0.41458 1.00000
Zn1 Zn 0.25000 0.93766 0.87532 1.00000
Zn2 Zn 0.75000 0.06234 0.12468 1.00000
Ga1 Ga 0.25000 0.35797 0.71594 1.00000
Ga2 Ga 0.75000 0.64203 0.28406 1.00000
Ag1 Ag 0.25000 0.15212 0.30424 1.00000
Ag2 Ag 0.00000 0.29340 1.00000 1.00000
Ag3 Ag 0.50000 0.70660 0.00000 1.00000
Ag4 Ag 0.50000 0.29340 1.00000 1.00000
Ag5 Ag 0.00000 0.70660 0.00000 1.00000
Ag6 Ag 0.75000 0.84788 0.69576 1.00000
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