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Sc3Cl2

Alexandria ALEX

Alex-ID: agm005506824 · 空间群: Fdd2 (#43)

基础信息

化学式
Sc3Cl2
Alex-ID
agm005506824
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
212.24
ų
晶胞参数 a
8.8455
Å
晶胞参数 b
7.5963
Å
晶胞参数 c
6.0358
Å
α 角
80.02
°
β 角
57.76
°
γ 角
42.22
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Cl2
Sc
6.00 · 60.0%
Cl
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4282
eV/atom
形成能
-0.9760
eV/atom
校正后总能量
-52.7649
eV
原始总能量
-52.7649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
9.4585
总磁矩
0.0054
μB

其他信息

原型 ID

A2B3_555_spg43

分解产物

Sc2Cl3 Sc

计算时间

2023-03-20 22:26:07.091220

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: agm005506824).

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 agm005506824
data_agm005506824
_cell_length_a     8.84552
_cell_length_b     7.59626
_cell_length_c     6.03578
_cell_angle_alpha  80.02075
_cell_angle_beta   57.75522
_cell_angle_gamma  42.22403
_cell_volume       212.23959
_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 0.67029 0.70223 0.06964 1.00000
  Sc2 Sc 0.55784 0.06964 0.70223 1.00000
  Sc3 Sc 0.18036 0.69216 0.57971 1.00000
  Sc4 Sc 0.54777 0.57971 0.69216 1.00000
  Sc5 Sc 0.10196 0.39804 0.39804 1.00000
  Sc6 Sc 0.85196 0.14804 0.14804 1.00000
  Cl1 Cl 0.53122 0.31331 0.01678 1.00000
  Cl2 Cl 0.13868 0.01678 0.31331 1.00000
  Cl3 Cl 0.23322 0.11132 0.71878 1.00000
  Cl4 Cl 0.93669 0.71878 0.11132 1.00000
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