Ca2AlCo8
Alexandria ALEXAlex-ID: agm006233370 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_268_spg55
AlCo Ca Co
2024-11-11 17:35:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233370).
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 agm006233370
data_agm006233370
_cell_length_a 3.95406
_cell_length_b 8.67507
_cell_length_c 19.20261
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 658.68359
_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
Al1 Al 0.00000 0.78325 0.40708 1.00000
Al2 Al 0.00000 0.21675 0.59292 1.00000
Al3 Al 0.00000 0.28325 0.09292 1.00000
Al4 Al 0.00000 0.71675 0.90708 1.00000
Ca1 Ca 0.00000 0.66685 0.06222 1.00000
Ca2 Ca 0.00000 0.33315 0.93778 1.00000
Ca3 Ca 0.00000 0.16685 0.43778 1.00000
Ca4 Ca 0.00000 0.83315 0.56222 1.00000
Ca5 Ca 0.00000 0.95581 0.14761 1.00000
Ca6 Ca 0.00000 0.04419 0.85239 1.00000
Ca7 Ca 0.00000 0.45581 0.35239 1.00000
Ca8 Ca 0.00000 0.54419 0.64761 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.50000 0.50000 1.00000
Co3 Co 0.50000 0.50000 0.00000 1.00000
Co4 Co 0.50000 0.00000 0.50000 1.00000
Co5 Co 0.00000 0.99692 0.30898 1.00000
Co6 Co 0.00000 0.00308 0.69102 1.00000
Co7 Co 0.00000 0.49692 0.19102 1.00000
Co8 Co 0.00000 0.50308 0.80898 1.00000
Co9 Co 0.00000 0.72978 0.26388 1.00000
Co10 Co 0.00000 0.27022 0.73612 1.00000
Co11 Co 0.00000 0.22978 0.23612 1.00000
Co12 Co 0.00000 0.77022 0.76388 1.00000
Co13 Co 0.50000 0.90336 0.25386 1.00000
Co14 Co 0.50000 0.09664 0.74614 1.00000
Co15 Co 0.50000 0.40336 0.24614 1.00000
Co16 Co 0.50000 0.59664 0.75386 1.00000
Co17 Co 0.50000 0.94289 0.38211 1.00000
Co18 Co 0.50000 0.05711 0.61789 1.00000
Co19 Co 0.50000 0.44289 0.11789 1.00000
Co20 Co 0.50000 0.55711 0.88211 1.00000
Co21 Co 0.50000 0.65750 0.20033 1.00000
Co22 Co 0.50000 0.34250 0.79967 1.00000
Co23 Co 0.50000 0.15750 0.29967 1.00000
Co24 Co 0.50000 0.84250 0.70033 1.00000
Co25 Co 0.50000 0.69023 0.33422 1.00000
Co26 Co 0.50000 0.30977 0.66578 1.00000
Co27 Co 0.50000 0.19023 0.16578 1.00000
Co28 Co 0.50000 0.80977 0.83422 1.00000
Co29 Co 0.50000 0.86703 0.95860 1.00000
Co30 Co 0.50000 0.13297 0.04140 1.00000
Co31 Co 0.50000 0.36703 0.54140 1.00000
Co32 Co 0.50000 0.63297 0.45860 1.00000
