LiNb(CdH4)2
Alexandria ALEXAlex-ID: agm007444017 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_513_spg2
LiH NbH2 Cd CdH4
2025-05-27 07:47:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444017).
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 agm007444017
data_agm007444017
_cell_length_a 3.21915
_cell_length_b 5.94474
_cell_length_c 6.58564
_cell_angle_alpha 74.99607
_cell_angle_beta 66.98593
_cell_angle_gamma 72.47551
_cell_volume 109.17495
_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
Li1 Li 0.00000 0.00000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.50372 0.43668 0.71516 1.00000
Cd2 Cd 0.49628 0.56332 0.28484 1.00000
H1 H 0.66204 0.88228 0.87876 1.00000
H2 H 0.87022 0.35154 0.91658 1.00000
H3 H 0.23719 0.10080 0.67758 1.00000
H4 H 0.33796 0.11772 0.12124 1.00000
H5 H 0.76281 0.89920 0.32242 1.00000
H6 H 0.12978 0.64846 0.08342 1.00000
H7 H 0.71207 0.22024 0.22048 1.00000
H8 H 0.28793 0.77976 0.77952 1.00000
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