ZrAl2CoH8
Alexandria ALEXAlex-ID: agm007456659 · 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
ABC2D8_710_spg12
AlH9 AlH3 Zr4H15 AlCo
2024-10-22 01:47:49.329478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007456659).
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 agm007456659
data_agm007456659
_cell_length_a 3.39642
_cell_length_b 3.39642
_cell_length_c 8.37040
_cell_angle_alpha 87.81741
_cell_angle_beta 87.81741
_cell_angle_gamma 80.64681
_cell_volume 95.15573
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.64252 0.64252 0.82323 1.00000
Al2 Al 0.35748 0.35748 0.17677 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.00437 0.00437 0.18318 1.00000
H2 H 0.29320 0.29320 0.94676 1.00000
H3 H 0.99563 0.99563 0.81682 1.00000
H4 H 0.70680 0.70680 0.05324 1.00000
H5 H 0.48022 0.98403 0.64381 1.00000
H6 H 0.51978 0.01597 0.35619 1.00000
H7 H 0.98403 0.48022 0.64381 1.00000
H8 H 0.01597 0.51978 0.35619 1.00000
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