Zr4AuC
Alexandria ALEXAlex-ID: agm003736282 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1119_spg15
Zr2C Zr3Au Zr3AuC
2022-04-18 08:08:34.542053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003736282).
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 agm003736282
data_agm003736282
_cell_length_a 5.69852
_cell_length_b 6.77395
_cell_length_c 7.56777
_cell_angle_alpha 110.02756
_cell_angle_beta 104.57151
_cell_angle_gamma 106.20638
_cell_volume 243.26057
_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
Zr1 Zr 0.28658 0.93294 0.59168 1.00000
Zr2 Zr 0.03747 0.83538 0.10247 1.00000
Zr3 Zr 0.19490 0.34126 0.40832 1.00000
Zr4 Zr 0.43499 0.73290 0.89753 1.00000
Zr5 Zr 0.71342 0.06706 0.40832 1.00000
Zr6 Zr 0.80510 0.65874 0.59168 1.00000
Zr7 Zr 0.96253 0.16462 0.89753 1.00000
Zr8 Zr 0.56501 0.26710 0.10247 1.00000
Au1 Au 0.36336 0.61336 0.22673 1.00000
Au2 Au 0.63664 0.38664 0.77327 1.00000
C1 C 0.81297 0.06297 0.12594 1.00000
C2 C 0.18703 0.93703 0.87406 1.00000
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