SiC
Alexandria ALEXAlex-ID: agm005289241 · 空间群: R3m (#160)
基础信息
化学式
SiC
Alex-ID
agm005289241
元素数
2
位点数
56
空间群
R3m (#160)
晶系
trigonal
体积
587.82
ų
晶胞参数 a
3.0947
Å
晶胞参数 b
3.0947
Å
晶胞参数 c
70.8968
Å
α 角
88.75
°
β 角
88.75
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
SiC
Si
28.00 · 50.0%
C
28.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.2064
eV/atom
校正后总能量
-421.6698
eV
原始总能量
-421.6698
eV
电子结构
间接带隙
1.9811
eV
直接带隙
3.0802
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB_11597_spg156
分解产物
SiC
计算时间
2024-10-04 05:32:56
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289241).
文献引用
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
BibTeX
@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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005289241
data_agm005289241
_cell_length_a 3.09466
_cell_length_b 3.09466
_cell_length_c 70.89680
_cell_angle_alpha 88.74942
_cell_angle_beta 88.74942
_cell_angle_gamma 60.00000
_cell_volume 587.82005
_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
Si1 Si 0.00002 0.00002 0.99994 1.00000
Si2 Si 0.03573 0.03573 0.89281 1.00000
Si3 Si 0.07145 0.07145 0.78567 1.00000
Si4 Si 0.10716 0.10716 0.67853 1.00000
Si5 Si 0.14287 0.14287 0.57138 1.00000
Si6 Si 0.17859 0.17859 0.46423 1.00000
Si7 Si 0.21430 0.21430 0.35710 1.00000
Si8 Si 0.25001 0.25001 0.24998 1.00000
Si9 Si 0.29762 0.29762 0.10712 1.00000
Si10 Si 0.32144 0.32144 0.03567 1.00000
Si11 Si 0.34526 0.34526 0.96422 1.00000
Si12 Si 0.39287 0.39287 0.82140 1.00000
Si13 Si 0.41669 0.41669 0.74994 1.00000
Si14 Si 0.46429 0.46429 0.60713 1.00000
Si15 Si 0.48812 0.48812 0.53565 1.00000
Si16 Si 0.53572 0.53572 0.39283 1.00000
Si17 Si 0.55954 0.55954 0.32138 1.00000
Si18 Si 0.60716 0.60716 0.17853 1.00000
Si19 Si 0.64287 0.64287 0.07139 1.00000
Si20 Si 0.69048 0.69048 0.92855 1.00000
Si21 Si 0.71431 0.71431 0.85708 1.00000
Si22 Si 0.76191 0.76191 0.71426 1.00000
Si23 Si 0.78573 0.78573 0.64280 1.00000
Si24 Si 0.83334 0.83334 0.49997 1.00000
Si25 Si 0.85717 0.85717 0.42850 1.00000
Si26 Si 0.90476 0.90476 0.28571 1.00000
Si27 Si 0.92858 0.92858 0.21426 1.00000
Si28 Si 0.95240 0.95240 0.14280 1.00000
C1 C 0.00897 0.00897 0.97308 1.00000
C2 C 0.04468 0.04468 0.86595 1.00000
C3 C 0.08040 0.08040 0.75881 1.00000
C4 C 0.11611 0.11611 0.65167 1.00000
C5 C 0.15182 0.15182 0.54452 1.00000
C6 C 0.18754 0.18754 0.43737 1.00000
C7 C 0.22325 0.22325 0.33024 1.00000
C8 C 0.25896 0.25896 0.22312 1.00000
C9 C 0.30655 0.30655 0.08034 1.00000
C10 C 0.33037 0.33037 0.00890 1.00000
C11 C 0.35419 0.35419 0.93744 1.00000
C12 C 0.40179 0.40179 0.79462 1.00000
C13 C 0.42562 0.42562 0.72316 1.00000
C14 C 0.47322 0.47322 0.58034 1.00000
C15 C 0.49704 0.49704 0.50887 1.00000
C16 C 0.54465 0.54465 0.36605 1.00000
C17 C 0.56847 0.56847 0.29460 1.00000
C18 C 0.61611 0.61611 0.15167 1.00000
C19 C 0.65182 0.65182 0.04453 1.00000
C20 C 0.69941 0.69941 0.90177 1.00000
C21 C 0.72323 0.72323 0.83030 1.00000
C22 C 0.77084 0.77084 0.68748 1.00000
C23 C 0.79466 0.79466 0.61602 1.00000
C24 C 0.84227 0.84227 0.47319 1.00000
C25 C 0.86609 0.86609 0.40172 1.00000
C26 C 0.91369 0.91369 0.25893 1.00000
C27 C 0.93751 0.93751 0.18748 1.00000
C28 C 0.96133 0.96133 0.11601 1.00000
