NdCrB14
Alexandria ALEXAlex-ID: agm005755508 · 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
NdB6 CrB4 B
2023-07-18 13:56:40.792416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755508).
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 agm005755508
data_agm005755508
_cell_length_a 5.86559
_cell_length_b 7.42308
_cell_length_c 7.42308
_cell_angle_alpha 67.88445
_cell_angle_beta 66.72832
_cell_angle_gamma 66.72832
_cell_volume 263.29081
_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
Nd1 Nd 0.25000 0.37769 0.12231 1.00000
Nd2 Nd 0.75000 0.62231 0.87769 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
B1 B 0.66630 0.36411 0.30330 1.00000
B2 B 0.33370 0.63589 0.69670 1.00000
B3 B 0.16630 0.80330 0.86411 1.00000
B4 B 0.83370 0.19670 0.13589 1.00000
B5 B 0.12647 0.23975 0.50732 1.00000
B6 B 0.87353 0.76025 0.49268 1.00000
B7 B 0.62647 0.00732 0.73975 1.00000
B8 B 0.37353 0.99268 0.26025 1.00000
B9 B 0.08295 0.08612 0.74799 1.00000
B10 B 0.91705 0.91388 0.25201 1.00000
B11 B 0.58295 0.24799 0.58612 1.00000
B12 B 0.41705 0.75201 0.41388 1.00000
B13 B 0.72128 0.59918 0.27875 1.00000
B14 B 0.59921 0.40082 0.72125 1.00000
B15 B 0.22128 0.77875 0.09918 1.00000
B16 B 0.09921 0.22125 0.90082 1.00000
B17 B 0.27872 0.40082 0.72125 1.00000
B18 B 0.40079 0.59918 0.27875 1.00000
B19 B 0.77872 0.22125 0.90082 1.00000
B20 B 0.90079 0.77875 0.09918 1.00000
B21 B 0.32565 0.97150 0.87405 1.00000
B22 B 0.17121 0.02850 0.12595 1.00000
B23 B 0.82565 0.37405 0.47150 1.00000
B24 B 0.67121 0.62595 0.52850 1.00000
B25 B 0.67435 0.02850 0.12595 1.00000
B26 B 0.82879 0.97150 0.87405 1.00000
B27 B 0.17435 0.62595 0.52850 1.00000
B28 B 0.32879 0.37405 0.47150 1.00000
