CaCdGa2
Alexandria ALEXAlex-ID: agm005679152 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_549_spg62
CaCd6 Ca3Cd3Ga8 CaGa2
2023-07-11 21:51:34.633682
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679152).
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 agm005679152
data_agm005679152
_cell_length_a 4.39203
_cell_length_b 11.58703
_cell_length_c 14.46315
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 736.03775
_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
Ca1 Ca 0.75000 0.45896 0.69895 1.00000
Ca2 Ca 0.25000 0.95896 0.80105 1.00000
Ca3 Ca 0.25000 0.54104 0.30105 1.00000
Ca4 Ca 0.75000 0.04104 0.19895 1.00000
Ca5 Ca 0.75000 0.24473 0.95211 1.00000
Ca6 Ca 0.25000 0.74473 0.54789 1.00000
Ca7 Ca 0.25000 0.75527 0.04789 1.00000
Ca8 Ca 0.75000 0.25527 0.45211 1.00000
Cd1 Cd 0.75000 0.55355 0.93830 1.00000
Cd2 Cd 0.25000 0.05355 0.56170 1.00000
Cd3 Cd 0.25000 0.44645 0.06170 1.00000
Cd4 Cd 0.75000 0.94645 0.43830 1.00000
Cd5 Cd 0.75000 0.34207 0.20141 1.00000
Cd6 Cd 0.25000 0.84207 0.29859 1.00000
Cd7 Cd 0.25000 0.65793 0.79859 1.00000
Cd8 Cd 0.75000 0.15793 0.70141 1.00000
Ga1 Ga 0.75000 0.95272 0.98355 1.00000
Ga2 Ga 0.25000 0.45272 0.51645 1.00000
Ga3 Ga 0.25000 0.04728 0.01645 1.00000
Ga4 Ga 0.75000 0.54728 0.48355 1.00000
Ga5 Ga 0.75000 0.77989 0.88061 1.00000
Ga6 Ga 0.25000 0.27989 0.61939 1.00000
Ga7 Ga 0.25000 0.22011 0.11939 1.00000
Ga8 Ga 0.75000 0.72011 0.38061 1.00000
Ga9 Ga 0.75000 0.73559 0.70339 1.00000
Ga10 Ga 0.25000 0.23559 0.79661 1.00000
Ga11 Ga 0.25000 0.26441 0.29661 1.00000
Ga12 Ga 0.75000 0.76441 0.20339 1.00000
Ga13 Ga 0.75000 0.93354 0.63387 1.00000
Ga14 Ga 0.25000 0.43354 0.86613 1.00000
Ga15 Ga 0.25000 0.06646 0.36613 1.00000
Ga16 Ga 0.75000 0.56646 0.13387 1.00000
