BaCu2(As3P)2
Alexandria ALEXAlex-ID: agm004575772 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_463_spg2
Ba3As14 Ba(Cu2P)4 CuP2 As
2022-06-24 21:47:30.079822
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575772).
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 agm004575772
data_agm004575772
_cell_length_a 7.50042
_cell_length_b 5.90143
_cell_length_c 8.30282
_cell_angle_alpha 122.32571
_cell_angle_beta 87.66106
_cell_angle_gamma 63.20536
_cell_volume 257.12695
_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 0.00000 0.50000 1.00000
Cu1 Cu 0.18980 0.85208 0.85603 1.00000
Cu2 Cu 0.81020 0.14792 0.14397 1.00000
As1 As 0.48119 0.70816 0.97003 1.00000
As2 As 0.96587 0.44238 0.11487 1.00000
As3 As 0.00956 0.81414 0.61451 1.00000
As4 As 0.03413 0.55762 0.88513 1.00000
As5 As 0.99044 0.18586 0.38549 1.00000
As6 As 0.51881 0.29184 0.02997 1.00000
P1 P 0.83981 0.35750 0.72152 1.00000
P2 P 0.16019 0.64250 0.27848 1.00000
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