NaCrB14
Alexandria ALEXAlex-ID: agm005754174 · 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
Na3B20 CrB4 NaB15
2023-07-18 14:05:12.400313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754174).
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 agm005754174
data_agm005754174
_cell_length_a 5.87806
_cell_length_b 7.25865
_cell_length_c 7.25865
_cell_angle_alpha 69.11604
_cell_angle_beta 66.11513
_cell_angle_gamma 66.11513
_cell_volume 251.96977
_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 0.25000 0.40483 0.09517 1.00000
Na2 Na 0.75000 0.59517 0.90483 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
B1 B 0.66639 0.36868 0.29855 1.00000
B2 B 0.33361 0.63132 0.70145 1.00000
B3 B 0.16639 0.79855 0.86868 1.00000
B4 B 0.83361 0.20145 0.13132 1.00000
B5 B 0.14509 0.23525 0.47457 1.00000
B6 B 0.85491 0.76475 0.52543 1.00000
B7 B 0.64509 0.97457 0.73525 1.00000
B8 B 0.35491 0.02543 0.26475 1.00000
B9 B 0.08848 0.07748 0.74556 1.00000
B10 B 0.91152 0.92252 0.25444 1.00000
B11 B 0.58848 0.24556 0.57748 1.00000
B12 B 0.41152 0.75444 0.42252 1.00000
B13 B 0.71835 0.60504 0.27684 1.00000
B14 B 0.60024 0.39496 0.72316 1.00000
B15 B 0.21835 0.77684 0.10504 1.00000
B16 B 0.10024 0.22316 0.89496 1.00000
B17 B 0.28165 0.39496 0.72316 1.00000
B18 B 0.39976 0.60504 0.27684 1.00000
B19 B 0.78165 0.22316 0.89496 1.00000
B20 B 0.89976 0.77684 0.10504 1.00000
B21 B 0.32799 0.96328 0.87552 1.00000
B22 B 0.16679 0.03672 0.12448 1.00000
B23 B 0.82799 0.37552 0.46328 1.00000
B24 B 0.66679 0.62448 0.53672 1.00000
B25 B 0.67201 0.03672 0.12448 1.00000
B26 B 0.83321 0.96328 0.87552 1.00000
B27 B 0.17201 0.62448 0.53672 1.00000
B28 B 0.33321 0.37552 0.46328 1.00000
