HfZr5C6
Alexandria ALEXAlex-ID: agm006126133 · 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
AB5C6_83_spg12
HfZr3C4 ZrC
2023-08-21 02:03:03.080814
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006126133).
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 agm006126133
data_agm006126133
_cell_length_a 5.77118
_cell_length_b 5.77172
_cell_length_c 5.76749
_cell_angle_alpha 59.97571
_cell_angle_beta 80.38079
_cell_angle_gamma 70.49108
_cell_volume 156.78462
_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
C1 C 0.75149 0.08284 0.33094 1.00000
C2 C 0.24851 0.58622 0.33094 1.00000
C3 C 0.24836 0.24813 1.00000 1.00000
C4 C 0.75164 0.75187 0.00000 1.00000
C5 C 0.75149 0.41378 0.66906 1.00000
C6 C 0.24851 0.91716 0.66906 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.16680 0.66641 1.00000
Zr2 Zr 0.00000 0.33341 0.33318 1.00000
Zr3 Zr 0.50000 0.50000 0.00000 1.00000
Zr4 Zr 1.00000 0.66659 0.66682 1.00000
Zr5 Zr 0.50000 0.83320 0.33359 1.00000
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