Hf5VTc6
Alexandria ALEXAlex-ID: agm006116431 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
VTc HfTc
2023-09-11 10:08:42.521744
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116431).
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 agm006116431
data_agm006116431
_cell_length_a 4.57093
_cell_length_b 6.45392
_cell_length_c 7.89932
_cell_angle_alpha 114.11110
_cell_angle_beta 106.81719
_cell_angle_gamma 90.00074
_cell_volume 201.73352
_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 0.66556 0.16556 0.33111 1.00000
Hf2 Hf 0.33355 0.33355 0.66709 1.00000
Hf3 Hf 0.00000 0.50000 0.00000 1.00000
Hf4 Hf 0.66645 0.66645 0.33291 1.00000
Hf5 Hf 0.33444 0.83444 0.66889 1.00000
Tc1 Tc 0.83778 0.59265 0.67555 1.00000
Tc2 Tc 0.83777 0.08290 0.67555 1.00000
Tc3 Tc 0.50002 0.76015 1.00000 1.00000
Tc4 Tc 0.49998 0.23985 0.00000 1.00000
Tc5 Tc 0.16223 0.91710 0.32445 1.00000
Tc6 Tc 0.16222 0.40735 0.32445 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
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