LiTmZr
Alexandria ALEXAlex-ID: agm005659230 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_3_spg194
TmZr5 Li Tm
2023-06-17 19:46:07.648664
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659230).
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 agm005659230
data_agm005659230
_cell_length_a 5.05800
_cell_length_b 5.05750
_cell_length_c 8.18198
_cell_angle_alpha 106.01404
_cell_angle_beta 71.94670
_cell_angle_gamma 59.96693
_cell_volume 146.77672
_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 0.33048 0.35745 0.79151 1.00000
Li2 Li 0.00064 0.01866 0.79006 1.00000
Tm1 Tm 0.93693 0.40912 0.52634 1.00000
Tm2 Tm 0.39422 0.96699 0.05523 1.00000
Zr1 Zr 0.83193 0.85508 0.29103 1.00000
Zr2 Zr 0.49922 0.52103 0.29053 1.00000
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