CaBe
Alexandria ALEXAlex-ID: agm004448422 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2228_spg70
CaBe13 Ca
2022-05-29 13:34:00.833102
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004448422).
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 agm004448422
data_agm004448422
_cell_length_a 7.24113
_cell_length_b 9.37871
_cell_length_c 11.41328
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 775.10469
_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 0.00000 0.79894 0.00000 1.00000
Ca2 Ca 0.00000 0.20106 0.00000 1.00000
Ca3 Ca 0.25000 0.95106 0.25000 1.00000
Ca4 Ca 0.25000 0.54894 0.25000 1.00000
Ca5 Ca 0.00000 0.29894 0.50000 1.00000
Ca6 Ca 0.00000 0.70106 0.50000 1.00000
Ca7 Ca 0.25000 0.45106 0.75000 1.00000
Ca8 Ca 0.25000 0.04894 0.75000 1.00000
Ca9 Ca 0.50000 0.79894 0.50000 1.00000
Ca10 Ca 0.50000 0.20106 0.50000 1.00000
Ca11 Ca 0.75000 0.95106 0.75000 1.00000
Ca12 Ca 0.75000 0.54894 0.75000 1.00000
Ca13 Ca 0.50000 0.29894 0.00000 1.00000
Ca14 Ca 0.50000 0.70106 0.00000 1.00000
Ca15 Ca 0.75000 0.45106 0.25000 1.00000
Ca16 Ca 0.75000 0.04894 0.25000 1.00000
Be1 Be 0.35385 0.00000 0.00000 1.00000
Be2 Be 0.64615 0.00000 0.00000 1.00000
Be3 Be 0.89615 0.75000 0.25000 1.00000
Be4 Be 0.60385 0.75000 0.25000 1.00000
Be5 Be 0.35385 0.50000 0.50000 1.00000
Be6 Be 0.64615 0.50000 0.50000 1.00000
Be7 Be 0.89615 0.25000 0.75000 1.00000
Be8 Be 0.60385 0.25000 0.75000 1.00000
Be9 Be 0.85385 0.00000 0.50000 1.00000
Be10 Be 0.14615 0.00000 0.50000 1.00000
Be11 Be 0.39615 0.75000 0.75000 1.00000
Be12 Be 0.10385 0.75000 0.75000 1.00000
Be13 Be 0.85385 0.50000 0.00000 1.00000
Be14 Be 0.14615 0.50000 0.00000 1.00000
Be15 Be 0.39615 0.25000 0.25000 1.00000
Be16 Be 0.10385 0.25000 0.25000 1.00000
