Ca3Ga3Au
Alexandria ALEXAlex-ID: agm005940971 · 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
AB3C3_675_spg12
Ca5Au4 Ca3Ga5 CaAu
2023-08-04 18:06:40.289990
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005940971).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005940971
data_agm005940971
_cell_length_a 4.49629
_cell_length_b 5.93685
_cell_length_c 14.14442
_cell_angle_alpha 85.05592
_cell_angle_beta 80.85449
_cell_angle_gamma 67.74827
_cell_volume 344.86902
_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 0.53224 0.31679 0.61873 1.00000
Ca2 Ca 0.46776 0.68321 0.38127 1.00000
Ca3 Ca 0.25454 0.26068 0.23024 1.00000
Ca4 Ca 0.74546 0.73932 0.76976 1.00000
Ca5 Ca 0.39094 0.29391 0.92421 1.00000
Ca6 Ca 0.60906 0.70609 0.07579 1.00000
Ga1 Ga 0.86560 0.72950 0.53930 1.00000
Ga2 Ga 0.13440 0.27050 0.46070 1.00000
Ga3 Ga 0.10194 0.87373 0.92239 1.00000
Ga4 Ga 0.89806 0.12627 0.07761 1.00000
Ga5 Ga 0.96371 0.84226 0.23033 1.00000
Ga6 Ga 0.03629 0.15774 0.76967 1.00000
Au1 Au 0.75412 0.10064 0.39113 1.00000
Au2 Au 0.24588 0.89936 0.60888 1.00000
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