ZrCrH6
Alexandria ALEXAlex-ID: agm075984151 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1165_spg1
Zr4H15 CrH H2
2025-06-25 19:12:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075984151).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm075984151
data_agm075984151
_cell_length_a 4.53291
_cell_length_b 4.53091
_cell_length_c 4.53149
_cell_angle_alpha 60.03654
_cell_angle_beta 59.99164
_cell_angle_gamma 59.99461
_cell_volume 65.82070
_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 0.31251 0.43751 0.18740 1.00000
Cr1 Cr 0.56245 0.68757 0.43754 1.00000
H1 H 0.82400 0.95088 0.17608 1.00000
H2 H 0.82618 0.42555 0.17421 1.00000
H3 H 0.30161 0.42357 0.69891 1.00000
H4 H 0.29836 0.94953 0.70085 1.00000
H5 H 0.82452 0.42561 0.70024 1.00000
H6 H 0.30037 0.94978 0.17478 1.00000
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