Zr4AlTc2
Alexandria ALEXAlex-ID: agm006019271 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_118_spg166
Zr3Al Zr4Tc Zr3AlTc2
2023-08-30 13:53:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019271).
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 agm006019271
data_agm006019271
_cell_length_a 4.68728
_cell_length_b 4.68728
_cell_length_c 7.90059
_cell_angle_alpha 72.74404
_cell_angle_beta 72.74403
_cell_angle_gamma 59.99998
_cell_volume 141.23115
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.86861 0.86861 0.39417 1.00000
Zr2 Zr 0.13139 0.13139 0.60583 1.00000
Zr3 Zr 0.61663 0.61663 0.15012 1.00000
Zr4 Zr 0.38337 0.38337 0.84988 1.00000
Tc1 Tc 0.74501 0.74501 0.76498 1.00000
Tc2 Tc 0.25499 0.25499 0.23502 1.00000
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