HfTaBe4
Alexandria ALEXAlex-ID: agm014333013 · 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
ABC4_510_spg12
Ta3Be2 HfTa2Be9 Hf
2025-04-16 12:42:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014333013).
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 agm014333013
data_agm014333013
_cell_length_a 4.82566
_cell_length_b 4.82566
_cell_length_c 4.82566
_cell_angle_alpha 134.92718
_cell_angle_beta 100.54146
_cell_angle_gamma 96.36406
_cell_volume 73.42073
_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 0.50000 0.00000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Be1 Be 0.07242 0.33367 0.73875 1.00000
Be2 Be 0.40508 0.66633 0.73875 1.00000
Be3 Be 0.92758 0.66633 0.26125 1.00000
Be4 Be 0.59492 0.33367 0.26125 1.00000
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