Ba3Sr2AcTe6
Alexandria ALEXAlex-ID: agm004615001 · 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
AB2C3D6_28_spg12
BaAc3Te4 SrTe BaTe
2022-06-29 20:41:06.884620
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004615001).
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 agm004615001
data_agm004615001
_cell_length_a 4.85857
_cell_length_b 9.75450
_cell_length_c 10.89801
_cell_angle_alpha 103.24364
_cell_angle_beta 102.88006
_cell_angle_gamma 90.00000
_cell_volume 489.39243
_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 0.50000 0.50000 0.00000 1.00000
Ba2 Ba 0.83253 0.16898 0.66506 1.00000
Ba3 Ba 0.16747 0.83102 0.33494 1.00000
Sr1 Sr 0.83232 0.66439 0.66463 1.00000
Sr2 Sr 0.16768 0.33561 0.33537 1.00000
Ac1 Ac 0.50000 0.00000 0.00000 1.00000
Te1 Te 0.33750 0.91001 0.67500 1.00000
Te2 Te 0.66945 0.57484 0.33890 1.00000
Te3 Te 0.66250 0.08999 0.32500 1.00000
Te4 Te 0.00300 0.24120 0.00601 1.00000
Te5 Te 0.99700 0.75880 0.99399 1.00000
Te6 Te 0.33055 0.42516 0.66110 1.00000
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