CaReB14
Alexandria ALEXAlex-ID: agm005754963 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
CaB6 ReB2 B
2023-07-18 13:56:21.989957
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754963).
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 agm005754963
data_agm005754963
_cell_length_a 5.87234
_cell_length_b 7.39390
_cell_length_c 7.39390
_cell_angle_alpha 68.34324
_cell_angle_beta 66.60254
_cell_angle_gamma 66.60254
_cell_volume 261.76235
_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 0.25000 0.38531 0.11469 1.00000
Ca2 Ca 0.75000 0.61469 0.88531 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.00000 0.00000 0.50000 1.00000
B1 B 0.66679 0.37346 0.29297 1.00000
B2 B 0.33321 0.62654 0.70703 1.00000
B3 B 0.16679 0.79297 0.87346 1.00000
B4 B 0.83321 0.20703 0.12654 1.00000
B5 B 0.12396 0.24822 0.50386 1.00000
B6 B 0.87604 0.75178 0.49614 1.00000
B7 B 0.62396 0.00386 0.74822 1.00000
B8 B 0.37604 0.99614 0.25178 1.00000
B9 B 0.08580 0.08074 0.74765 1.00000
B10 B 0.91420 0.91926 0.25235 1.00000
B11 B 0.58580 0.24765 0.58074 1.00000
B12 B 0.41420 0.75235 0.41926 1.00000
B13 B 0.72242 0.60121 0.27710 1.00000
B14 B 0.60072 0.39879 0.72290 1.00000
B15 B 0.22242 0.77710 0.10121 1.00000
B16 B 0.10072 0.22290 0.89879 1.00000
B17 B 0.27758 0.39879 0.72290 1.00000
B18 B 0.39928 0.60121 0.27710 1.00000
B19 B 0.77758 0.22290 0.89879 1.00000
B20 B 0.89928 0.77710 0.10121 1.00000
B21 B 0.32544 0.96742 0.87263 1.00000
B22 B 0.16549 0.03258 0.12737 1.00000
B23 B 0.82544 0.37263 0.46742 1.00000
B24 B 0.66549 0.62737 0.53258 1.00000
B25 B 0.67456 0.03258 0.12737 1.00000
B26 B 0.83451 0.96742 0.87263 1.00000
B27 B 0.17456 0.62737 0.53258 1.00000
B28 B 0.33451 0.37263 0.46742 1.00000
