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Sc2C2Cl

Alexandria ALEX

Alex-ID: agm002201839 · 空间群: C2/c (#15)

基础信息

化学式
Sc2C2Cl
Alex-ID
agm002201839
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
159.68
ų
晶胞参数 a
3.9855
Å
晶胞参数 b
6.2525
Å
晶胞参数 c
6.9537
Å
α 角
105.20
°
β 角
106.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2C2Cl
Sc
4.00 · 40.0%
C
4.00 · 40.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1092
eV/atom
形成能
-0.9726
eV/atom
校正后总能量
-74.4558
eV
原始总能量
-74.4558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
3.0475
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_127_spg15

分解产物

Sc3C4 Sc2CCl2 C

计算时间

2018-07-09 14:20:00

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: agm002201839).

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 agm002201839
data_agm002201839
_cell_length_a     3.98551
_cell_length_b     6.25246
_cell_length_c     6.95371
_cell_angle_alpha  105.19566
_cell_angle_beta   106.65049
_cell_angle_gamma  90.00126
_cell_volume       159.68130
_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 0.51031 0.86738 0.67383 1.00000
  Sc2 Sc 0.16347 0.36736 0.67382 1.00000
  Sc3 Sc 0.48969 0.13261 0.32617 1.00000
  Sc4 Sc 0.83653 0.63264 0.32618 1.00000
  C1 C 0.33809 0.52076 0.44256 1.00000
  C2 C 0.89551 0.97925 0.55746 1.00000
  C3 C 0.66191 0.47924 0.55744 1.00000
  C4 C 0.10449 0.02075 0.44254 1.00000
  Cl1 Cl 0.63715 0.25001 1.00000 1.00000
  Cl2 Cl 0.36285 0.74999 0.00000 1.00000
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