Sc2Cl3

Alexandria ALEX

Alex-ID: agm005507629 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Sc2Cl3

Alex-ID

agm005507629

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

224.48

Å³

晶胞参数 a

7.7916

晶胞参数 b

6.7212

晶胞参数 c

6.5512

α 角

71.88

β 角

55.07

γ 角

53.05

组成

元素组成（原子分数）

组成信息

化学式

Sc2Cl3

4.00 · 40.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.3106

eV/atom

形成能

-1.7958

eV/atom

校正后总能量

-50.8068

原始总能量

-50.8068

电子结构

间接带隙

0.0000

直接带隙

0.0096

费米能级态密度

8.1664

总磁矩

0.0846

μB

其他信息

原型 ID

A2B3_10_spg43

分解产物

Sc2Cl3

计算时间

2023-03-20 22:24:40.850942

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: agm005507629).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005507629
data_agm005507629
_cell_length_a     7.79162
_cell_length_b     6.72120
_cell_length_c     6.55120
_cell_angle_alpha  71.88358
_cell_angle_beta   55.07039
_cell_angle_gamma  53.04604
_cell_volume       224.48316
_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 0.49165 0.75173 0.09462 1.00000
  Sc2 Sc 0.66200 0.09462 0.75173 1.00000
  Sc3 Sc 0.15538 0.58800 0.75835 1.00000
  Sc4 Sc 0.49827 0.75835 0.58800 1.00000
  Cl1 Cl 0.72526 0.89182 0.13122 1.00000
  Cl2 Cl 0.25169 0.13122 0.89182 1.00000
  Cl3 Cl 0.11878 0.99831 0.52474 1.00000
  Cl4 Cl 0.35818 0.52474 0.99831 1.00000
  Cl5 Cl 0.86939 0.63061 0.63061 1.00000
  Cl6 Cl 0.61939 0.38061 0.38061 1.00000

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