Ba2UAs3
Alexandria ALEXAlex-ID: agm005691199 · 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
AB2C3_5_spg15
Ba5As4 U3As4 BaAs
2023-08-07 04:34:42.206886
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691199).
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 agm005691199
data_agm005691199
_cell_length_a 7.73533
_cell_length_b 7.73534
_cell_length_c 7.92629
_cell_angle_alpha 99.44546
_cell_angle_beta 99.44551
_cell_angle_gamma 119.96685
_cell_volume 388.13165
_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 0.83335 0.16665 0.50000 1.00000
Ba2 Ba 0.33333 0.66667 0.00000 1.00000
Ba3 Ba 0.17317 0.82683 0.50000 1.00000
Ba4 Ba 0.49351 0.50649 0.50000 1.00000
U1 U 0.00095 0.99905 0.00000 1.00000
U2 U 0.66571 0.33429 1.00000 1.00000
As1 As 0.63606 0.96940 0.79601 1.00000
As2 As 0.03060 0.36394 0.20399 1.00000
As3 As 0.89216 0.59688 0.79343 1.00000
As4 As 0.26354 0.22549 0.79342 1.00000
As5 As 0.40312 0.10784 0.20657 1.00000
As6 As 0.77451 0.73646 0.20658 1.00000
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