Li3Tb3ZrSe8
Alexandria ALEXAlex-ID: agm004689175 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D8_3_spg12
LiTbSe2 ZrSe2
2022-07-02 20:09:36.237280
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004689175).
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 agm004689175
data_agm004689175
_cell_length_a 8.10084
_cell_length_b 8.09964
_cell_length_c 8.00784
_cell_angle_alpha 120.41213
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00492
_cell_volume 369.17303
_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 0.00000 1.00000
Li2 Li 0.00000 0.50000 0.00000 1.00000
Li3 Li 0.50000 0.50000 0.00000 1.00000
Tb1 Tb 0.50000 0.00000 0.50000 1.00000
Tb2 Tb 0.50000 0.50000 0.50000 1.00000
Tb3 Tb 0.00000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.24803 0.49606 0.24441 1.00000
Se2 Se 0.75197 0.50394 0.75559 1.00000
Se3 Se 0.75946 0.51893 0.25479 1.00000
Se4 Se 0.24054 0.48107 0.74521 1.00000
Se5 Se 0.75949 0.99502 0.25479 1.00000
Se6 Se 0.24051 0.00498 0.74521 1.00000
Se7 Se 0.23553 0.99502 0.25479 1.00000
Se8 Se 0.76447 0.00498 0.74521 1.00000
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