Ba2CeTm3O8
Alexandria ALEXAlex-ID: agm004670656 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_187_spg160
BaTm2O4 BaCeO3 Ce2O3 Ba
2022-06-22 14:31:46.796489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004670656).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004670656
data_agm004670656
_cell_length_a 6.92462
_cell_length_b 6.92462
_cell_length_c 7.30716
_cell_angle_alpha 61.71716
_cell_angle_beta 61.71716
_cell_angle_gamma 60.00000
_cell_volume 253.99368
_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
Ba1 Ba 0.12400 0.12400 0.62799 1.00000
Ba2 Ba 0.49900 0.49900 0.50301 1.00000
Ce1 Ce 0.88473 0.88473 0.34581 1.00000
Tm1 Tm 0.49727 0.00744 0.99802 1.00000
Tm2 Tm 0.00744 0.49727 0.99802 1.00000
Tm3 Tm 0.49727 0.49727 0.99802 1.00000
O1 O 0.27006 0.27006 0.18982 1.00000
O2 O 0.73422 0.73422 0.79733 1.00000
O3 O 0.24790 0.24790 0.81430 1.00000
O4 O 0.68989 0.24790 0.81430 1.00000
O5 O 0.24790 0.68989 0.81430 1.00000
O6 O 0.76000 0.27299 0.20701 1.00000
O7 O 0.27299 0.76000 0.20701 1.00000
O8 O 0.76000 0.76000 0.20701 1.00000
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