Zr8ScC4
Alexandria ALEXAlex-ID: agm097654898 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1382_spg1
Zr2C Sc
2025-06-07 10:01:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097654898).
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 agm097654898
data_agm097654898
_cell_length_a 3.31864
_cell_length_b 8.99551
_cell_length_c 8.02950
_cell_angle_alpha 105.61886
_cell_angle_beta 89.99808
_cell_angle_gamma 90.01369
_cell_volume 230.85229
_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
Zr1 Zr 0.80782 0.13757 0.71256 1.00000
Zr2 Zr 0.80816 0.66547 0.00584 1.00000
Zr3 Zr 0.80743 0.60137 0.38648 1.00000
Zr4 Zr 0.80715 0.25309 0.36913 1.00000
Zr5 Zr 0.30764 0.83126 0.72340 1.00000
Zr6 Zr 0.30789 0.45308 0.68817 1.00000
Zr7 Zr 0.30779 0.34479 0.04595 1.00000
Zr8 Zr 0.30774 0.90551 0.35953 1.00000
Sc1 Sc 0.80775 0.02139 0.04346 1.00000
C1 C 0.30781 0.08644 0.88073 1.00000
C2 C 0.80789 0.40453 0.86967 1.00000
C3 C 0.30726 0.42416 0.37382 1.00000
C4 C 0.80767 0.87135 0.54125 1.00000
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