HfZr2Cd3
Alexandria ALEXAlex-ID: agm005692811 · 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
AB2C3_860_spg12
HfZrCd ZrCd2
2023-08-25 12:43:55.028931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692811).
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 agm005692811
data_agm005692811
_cell_length_a 4.47879
_cell_length_b 6.86283
_cell_length_c 9.54933
_cell_angle_alpha 96.99669
_cell_angle_beta 103.56275
_cell_angle_gamma 109.04534
_cell_volume 263.35720
_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
Hf1 Hf 0.00882 0.88786 0.12979 1.00000
Hf2 Hf 0.99118 0.11214 0.87021 1.00000
Zr1 Zr 0.33467 0.78686 0.88249 1.00000
Zr2 Zr 0.66533 0.21314 0.11751 1.00000
Zr3 Zr 0.33304 0.03868 0.62739 1.00000
Zr4 Zr 0.66696 0.96132 0.37261 1.00000
Cd1 Cd 0.33484 0.54161 0.12808 1.00000
Cd2 Cd 0.66508 0.70431 0.62587 1.00000
Cd3 Cd 0.00294 0.62637 0.37952 1.00000
Cd4 Cd 0.99706 0.37363 0.62048 1.00000
Cd5 Cd 0.33492 0.29569 0.37413 1.00000
Cd6 Cd 0.66516 0.45839 0.87192 1.00000
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