LiTm2(ClO)2
Alexandria ALEXAlex-ID: agm005226262 · 空间群: P4mm (#99)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_445_spg99
TmClO LiCl Tm2O3 Tm
2023-04-20 23:34:23.833654
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226262).
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 agm005226262
data_agm005226262
_cell_length_a 3.93795
_cell_length_b 3.93795
_cell_length_c 7.47558
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 115.92721
_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 0.89829 1.00000
Tm1 Tm 0.00000 0.00000 0.24123 1.00000
Tm2 Tm 0.50000 0.50000 0.86884 1.00000
Cl1 Cl 0.00000 0.00000 0.60288 1.00000
Cl2 Cl 0.50000 0.50000 0.33172 1.00000
O1 O 0.00000 0.50000 0.98352 1.00000
O2 O 0.50000 0.00000 0.98352 1.00000
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