Ba3Mg(PaAs3)2
Alexandria ALEXAlex-ID: agm004648043 · 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_175_spg12
Pa3As4 PaAs2 Ba2PaAs3 Ba(MgAs)2
2022-06-27 20:53:30.402750
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004648043).
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 agm004648043
data_agm004648043
_cell_length_a 7.49352
_cell_length_b 7.49352
_cell_length_c 7.83705
_cell_angle_alpha 99.09074
_cell_angle_beta 99.09074
_cell_angle_gamma 119.95535
_cell_volume 361.77525
_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 0.16192 0.83808 0.50000 1.00000
Ba2 Ba 0.83808 0.16192 0.50000 1.00000
Ba3 Ba 0.50000 0.50000 0.50000 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.33244 0.66756 0.00000 1.00000
Pa2 Pa 0.66756 0.33244 0.00000 1.00000
As1 As 0.93212 0.58596 0.79611 1.00000
As2 As 0.72138 0.72138 0.20043 1.00000
As3 As 0.06788 0.41404 0.20389 1.00000
As4 As 0.58596 0.93212 0.79611 1.00000
As5 As 0.27862 0.27862 0.79957 1.00000
As6 As 0.41404 0.06788 0.20389 1.00000
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