Hf8Ta6O
Alexandria ALEXAlex-ID: agm073003117 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_63_spg148
Hf9O Hf6O Ta
2024-10-07 02:00:04.904905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073003117).
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 agm073003117
data_agm073003117
_cell_length_a 5.77397
_cell_length_b 7.99316
_cell_length_c 8.49589
_cell_angle_alpha 120.52172
_cell_angle_beta 119.09307
_cell_angle_gamma 75.81617
_cell_volume 295.15604
_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 0.21914 0.20488 0.75472 1.00000
Hf2 Hf 0.78086 0.79512 0.24528 1.00000
Hf3 Hf 0.99885 0.84159 0.68457 1.00000
Hf4 Hf 0.84682 0.28242 0.95840 1.00000
Hf5 Hf 0.39321 0.12025 0.14421 1.00000
Hf6 Hf 0.00115 0.15841 0.31543 1.00000
Hf7 Hf 0.15318 0.71758 0.04160 1.00000
Hf8 Hf 0.60679 0.87975 0.85579 1.00000
Ta1 Ta 0.60677 0.15730 0.53634 1.00000
Ta2 Ta 0.20233 0.51464 0.39346 1.00000
Ta3 Ta 0.40994 0.52199 0.77365 1.00000
Ta4 Ta 0.39323 0.84270 0.46366 1.00000
Ta5 Ta 0.79767 0.48536 0.60654 1.00000
Ta6 Ta 0.59006 0.47801 0.22635 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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