ZrMn2NbH8
Alexandria ALEXAlex-ID: agm007618545 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_282_spg2
Zr(NbH3)2 MnH2 ZrMnH5 Mn4H3
2025-05-27 08:06:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007618545).
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 agm007618545
data_agm007618545
_cell_length_a 4.36868
_cell_length_b 5.42235
_cell_length_c 4.38678
_cell_angle_alpha 113.84040
_cell_angle_beta 90.00264
_cell_angle_gamma 113.76270
_cell_volume 85.32819
_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 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.74996 0.49985 0.24995 1.00000
Mn2 Mn 0.25004 0.50015 0.75005 1.00000
Nb1 Nb 0.50000 0.00000 0.50000 1.00000
H1 H 0.88872 0.29237 0.40428 1.00000
H2 H 0.59600 0.70778 0.59619 1.00000
H3 H 0.11128 0.70763 0.59572 1.00000
H4 H 0.59559 0.70775 0.11177 1.00000
H5 H 0.40442 0.29225 0.88823 1.00000
H6 H 0.88834 0.29246 0.88793 1.00000
H7 H 0.11166 0.70754 0.11207 1.00000
H8 H 0.40400 0.29222 0.40381 1.00000
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