ZrMn(CrH4)2
Alexandria ALEXAlex-ID: agm007165685 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_210_spg2
Zr4H15 MnCrH2 H2 CrH
2025-05-27 21:53:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007165685).
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 agm007165685
data_agm007165685
_cell_length_a 4.45525
_cell_length_b 4.45644
_cell_length_c 5.58396
_cell_angle_alpha 66.58053
_cell_angle_beta 66.68249
_cell_angle_gamma 60.11773
_cell_volume 85.43886
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.30109 0.30136 0.09612 1.00000
Cr2 Cr 0.69891 0.69864 0.90388 1.00000
H1 H 0.19178 0.18851 0.43704 1.00000
H2 H 0.31530 0.88394 0.16794 1.00000
H3 H 0.80822 0.81149 0.56296 1.00000
H4 H 0.63449 0.31461 0.16724 1.00000
H5 H 0.36551 0.68539 0.83276 1.00000
H6 H 0.88468 0.63299 0.16836 1.00000
H7 H 0.11532 0.36701 0.83164 1.00000
H8 H 0.68470 0.11606 0.83206 1.00000
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