Na2BeCuAs2
Alexandria ALEXAlex-ID: agm004755446 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_333_spg72
Na3Cu3As2 Na(CuAs)2 NaBeAs NaAs
2022-07-11 19:03:14.076668
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004755446).
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 agm004755446
data_agm004755446
_cell_length_a 5.56572
_cell_length_b 5.51731
_cell_length_c 8.11889
_cell_angle_alpha 109.86362
_cell_angle_beta 110.04532
_cell_angle_gamma 90.00000
_cell_volume 218.35373
_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
Na1 Na 0.40685 0.17625 0.35249 1.00000
Na2 Na 0.59315 0.82375 0.64751 1.00000
Na3 Na 0.05435 0.32375 0.64751 1.00000
Na4 Na 0.94565 0.67625 0.35249 1.00000
Be1 Be 0.50000 0.75000 0.00000 1.00000
Be2 Be 0.50000 0.25000 0.00000 1.00000
Cu1 Cu 0.00000 0.75000 0.00000 1.00000
Cu2 Cu 0.00000 0.25000 0.00000 1.00000
As1 As 0.82892 0.10135 0.20269 1.00000
As2 As 0.37377 0.60135 0.20269 1.00000
As3 As 0.62623 0.39865 0.79731 1.00000
As4 As 0.17108 0.89865 0.79731 1.00000
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