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Sc2Cl

Alexandria ALEX

Alex-ID: agm005459705 · 空间群: I4_1/amd (#141)

基础信息

化学式
Sc2Cl
Alex-ID
agm005459705
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
124.56
ų
晶胞参数 a
5.7633
Å
晶胞参数 b
5.7633
Å
晶胞参数 c
5.7633
Å
α 角
124.65
°
β 角
124.65
°
γ 角
82.12
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Cl
Sc
4.00 · 66.7%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2465
eV/atom
形成能
-0.9237
eV/atom
校正后总能量
-33.3762
eV
原始总能量
-33.3762
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3440
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2_349_spg141

分解产物

Sc2Cl3 Sc

计算时间

2023-03-20 14:00:03.636584

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: agm005459705).

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 agm005459705
data_agm005459705
_cell_length_a     5.76331
_cell_length_b     5.76331
_cell_length_c     5.76331
_cell_angle_alpha  124.64697
_cell_angle_beta   124.64697
_cell_angle_gamma  82.12360
_cell_volume       124.56072
_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 0.94578 0.44578 0.50000 1.00000
  Sc2 Sc 0.80422 0.80422 0.00000 1.00000
  Sc3 Sc 0.55422 0.05422 0.50000 1.00000
  Sc4 Sc 0.19578 0.19578 0.00000 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
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