La12Tm6In
Alexandria ALEXAlex-ID: agm006111802 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_30_spg148
La7Tm LaTm2 La3In
2023-08-25 23:13:01.931792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111802).
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 agm006111802
data_agm006111802
_cell_length_a 9.57451
_cell_length_b 9.57451
_cell_length_c 9.57451
_cell_angle_alpha 110.77664
_cell_angle_beta 110.77664
_cell_angle_gamma 110.77663
_cell_volume 640.92942
_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
La1 La 0.37722 0.05707 0.58885 1.00000
La2 La 0.05707 0.58885 0.37722 1.00000
La3 La 0.58885 0.37722 0.05707 1.00000
La4 La 0.62278 0.94293 0.41115 1.00000
La5 La 0.94293 0.41115 0.62278 1.00000
La6 La 0.41115 0.62278 0.94293 1.00000
La7 La 0.26236 0.89766 0.84361 1.00000
La8 La 0.15639 0.73764 0.10234 1.00000
La9 La 0.10234 0.15639 0.73764 1.00000
La10 La 0.73764 0.10234 0.15639 1.00000
La11 La 0.84361 0.26236 0.89766 1.00000
La12 La 0.89766 0.84361 0.26236 1.00000
Tm1 Tm 0.21813 0.31804 0.47147 1.00000
Tm2 Tm 0.68196 0.52853 0.78187 1.00000
Tm3 Tm 0.52853 0.78187 0.68196 1.00000
Tm4 Tm 0.78187 0.68196 0.52853 1.00000
Tm5 Tm 0.31804 0.47147 0.21813 1.00000
Tm6 Tm 0.47147 0.21813 0.31804 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
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