Ba4Na2As
Alexandria ALEXAlex-ID: agm005996774 · 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
AB2C4_902_spg12
BaNa Ba20As13 Ba
2023-10-13 20:53:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996774).
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 agm005996774
data_agm005996774
_cell_length_a 4.79480
_cell_length_b 8.03543
_cell_length_c 10.07601
_cell_angle_alpha 104.01412
_cell_angle_beta 103.76448
_cell_angle_gamma 90.00001
_cell_volume 365.15508
_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 0.13583 0.83938 0.27166 1.00000
Ba2 Ba 0.86417 0.16062 0.72834 1.00000
Ba3 Ba 0.43501 0.72552 0.87001 1.00000
Ba4 Ba 0.56499 0.27448 0.12999 1.00000
Na1 Na 0.23836 0.34560 0.47672 1.00000
Na2 Na 0.76164 0.65440 0.52328 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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