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ScCuI4

Alexandria ALEX

Alex-ID: agm002014376 · 空间群: Cm (#8)

基础信息

化学式
ScCuI4
Alex-ID
agm002014376
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
236.81
ų
晶胞参数 a
7.8883
Å
晶胞参数 b
4.1930
Å
晶胞参数 c
7.4696
Å
α 角
89.94
°
β 角
95.98
°
γ 角
105.39
°

组成

元素组成(原子分数)
组成信息
化学式
ScCuI4
I
4.00 · 66.7%
Sc
1.00 · 16.7%
Cu
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
-0.8496
eV/atom
校正后总能量
-21.7893
eV
原始总能量
-21.7893
eV

电子结构

间接带隙
0.7831
eV
直接带隙
0.7831
eV
费米能级态密度
-0.0397
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_4048_spg1

分解产物

Cu3I4 Cu ScI3

计算时间

2021-09-17 00:16:19

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: agm002014376).

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 agm002014376
data_agm002014376
_cell_length_a     7.88829
_cell_length_b     4.19301
_cell_length_c     7.46962
_cell_angle_alpha  89.94222
_cell_angle_beta   95.97863
_cell_angle_gamma  105.39310
_cell_volume       236.81274
_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
  I1 I 0.34766 0.09482 0.99320 1.00000
  I2 I 0.19035 0.51545 0.42800 1.00000
  I3 I 0.89083 0.36671 0.93435 1.00000
  I4 I 0.72907 0.78663 0.37860 1.00000
  Sc1 Sc 0.04651 0.94379 0.18772 1.00000
  Cu1 Cu 0.65914 0.25313 0.17264 1.00000
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