LiCoAs6
Alexandria ALEXAlex-ID: agm005803040 · 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
ABC6_89_spg12
Li3As7 CoAs3 As
2023-07-24 22:43:32.946535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803040).
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 agm005803040
data_agm005803040
_cell_length_a 7.20681
_cell_length_b 7.20681
_cell_length_c 7.67553
_cell_angle_alpha 109.33196
_cell_angle_beta 106.12634
_cell_angle_gamma 110.58572
_cell_volume 315.15610
_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
Li1 Li 0.00000 0.50000 0.00000 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Co1 Co 0.00000 0.00000 0.50000 1.00000
Co2 Co 0.50000 0.50000 0.50000 1.00000
As1 As 0.13903 0.62117 0.76020 1.00000
As2 As 0.86097 0.37883 0.23980 1.00000
As3 As 0.85817 0.66811 0.52628 1.00000
As4 As 0.14183 0.33189 0.47372 1.00000
As5 As 0.80426 0.16117 0.63720 1.00000
As6 As 0.19574 0.83883 0.36280 1.00000
As7 As 0.47603 0.83294 0.63720 1.00000
As8 As 0.52397 0.16706 0.36280 1.00000
As9 As 0.67797 0.79729 0.17399 1.00000
As10 As 0.32203 0.20271 0.82601 1.00000
As11 As 0.62331 0.50399 0.82601 1.00000
As12 As 0.37669 0.49601 0.17399 1.00000
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