Ba2Ce4TiSe
Alexandria ALEXAlex-ID: agm013136652 · 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
ABC2D4_731_spg12
BaSe Ba Ti Ce
2024-06-28 03:02:48.237474
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013136652).
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 agm013136652
data_agm013136652
_cell_length_a 6.85710
_cell_length_b 6.85710
_cell_length_c 11.98166
_cell_angle_alpha 64.20177
_cell_angle_beta 64.20177
_cell_angle_gamma 31.10405
_cell_volume 259.64752
_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 0.48991 0.48991 0.76148 1.00000
Ba2 Ba 0.51009 0.51009 0.23852 1.00000
Ce1 Ce 0.69791 0.69791 0.88825 1.00000
Ce2 Ce 0.29263 0.29263 0.58319 1.00000
Ce3 Ce 0.30209 0.30209 0.11175 1.00000
Ce4 Ce 0.70737 0.70737 0.41681 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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