ZrScB
Alexandria ALEXAlex-ID: agm002017759 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_2907_spg8
ZrSc2 ZrB2
2021-09-28 09:49:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002017759).
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 agm002017759
data_agm002017759
_cell_length_a 5.16827
_cell_length_b 3.20830
_cell_length_c 12.51763
_cell_angle_alpha 90.00000
_cell_angle_beta 101.16192
_cell_angle_gamma 90.00000
_cell_volume 203.63346
_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
Sc1 Sc 0.70742 0.00000 0.42153 1.00000
Sc2 Sc 0.29258 0.00000 0.57847 1.00000
Sc3 Sc 0.70742 0.50000 0.92153 1.00000
Sc4 Sc 0.29258 0.50000 0.07847 1.00000
B1 B 0.41673 0.00000 0.23580 1.00000
B2 B 0.58327 0.00000 0.76420 1.00000
B3 B 0.41673 0.50000 0.73580 1.00000
B4 B 0.58327 0.50000 0.26420 1.00000
Zr1 Zr 0.83039 0.00000 0.15839 1.00000
Zr2 Zr 0.16961 0.00000 0.84161 1.00000
Zr3 Zr 0.83039 0.50000 0.65839 1.00000
Zr4 Zr 0.16961 0.50000 0.34161 1.00000
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