Na(Ca2Cu)2
Alexandria ALEXAlex-ID: agm006043389 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_970_spg194
Ca2Cu Na
2023-10-14 00:07:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006043389).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006043389
data_agm006043389
_cell_length_a 5.43669
_cell_length_b 5.41403
_cell_length_c 16.05332
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 120.13855
_cell_volume 408.64140
_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 0.49738 0.99475 0.75000 1.00000
Na2 Na 0.50262 0.00525 0.25000 1.00000
Ca1 Ca 0.83500 0.67000 0.11491 1.00000
Ca2 Ca 0.83500 0.67000 0.38509 1.00000
Ca3 Ca 0.16500 0.33000 0.88509 1.00000
Ca4 Ca 0.16500 0.33000 0.61491 1.00000
Ca5 Ca 0.83137 0.66273 0.75000 1.00000
Ca6 Ca 0.16863 0.33727 0.25000 1.00000
Ca7 Ca 0.50000 0.00000 0.00000 1.00000
Ca8 Ca 0.50000 0.00000 0.50000 1.00000
Cu1 Cu 0.16924 0.33848 0.43180 1.00000
Cu2 Cu 0.83076 0.66152 0.93180 1.00000
Cu3 Cu 0.16924 0.33848 0.06820 1.00000
Cu4 Cu 0.83076 0.66152 0.56820 1.00000
获取直接链接