导航

HEAS Data Platform · 材料科学计算数据库

Sc2Si2Mo2C

Alexandria ALEX

Alex-ID: agm002258917 · 空间群: C2/m (#12)

基础信息

化学式
Sc2Si2Mo2C
Alex-ID
agm002258917
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
112.89
ų
晶胞参数 a
3.5927
Å
晶胞参数 b
5.8371
Å
晶胞参数 c
6.1477
Å
α 角
70.27
°
β 角
73.03
°
γ 角
72.06
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Si2Mo2C
Sc
2.00 · 28.6%
C
1.00 · 14.3%
Mo
2.00 · 28.6%
Si
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1033
eV/atom
形成能
-0.5367
eV/atom
校正后总能量
-58.1523
eV
原始总能量
-58.1523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1162
eV
费米能级态密度
0.7630
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_13_spg12

分解产物

Sc3SiC ScSiMo Sc2Mo2C3 Sc2Si4Mo3

计算时间

2018-09-15 20:55:46

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: agm002258917).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002258917
data_agm002258917
_cell_length_a     3.59270
_cell_length_b     5.83714
_cell_length_c     6.14773
_cell_angle_alpha  70.27166
_cell_angle_beta   73.02692
_cell_angle_gamma  72.05997
_cell_volume       112.88545
_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 0.56854 0.14617 0.71685 1.00000
  Sc2 Sc 0.43146 0.85383 0.28315 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.20500 0.67964 0.91133 1.00000
  Mo2 Mo 0.79500 0.32036 0.08867 1.00000
  Si1 Si 0.12820 0.39099 0.35186 1.00000
  Si2 Si 0.87180 0.60901 0.64814 1.00000
获取直接链接