ErNbH8
Alexandria ALEXAlex-ID: agm081663186 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_48_spg160
ErH3 NbH2 H2
2025-05-27 08:22:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm081663186).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm081663186
data_agm081663186
_cell_length_a 5.64867
_cell_length_b 5.05101
_cell_length_c 4.90133
_cell_angle_alpha 45.92148
_cell_angle_beta 56.68607
_cell_angle_gamma 54.18539
_cell_volume 79.00233
_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
Er1 Er 0.93541 0.01464 0.11462 1.00000
Nb1 Nb 0.48394 0.46607 0.56606 1.00000
H1 H 0.40637 0.04353 0.14339 1.00000
H2 H 0.43666 0.57588 0.16200 1.00000
H3 H 0.52767 0.06851 0.58919 1.00000
H4 H 0.81473 0.48911 0.16866 1.00000
H5 H 0.22821 0.72187 0.82166 1.00000
H6 H 0.82532 0.06198 0.67623 1.00000
H7 H 0.73878 0.55342 0.60494 1.00000
H8 H 0.10292 0.50499 0.65325 1.00000
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