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ScAs5

Alexandria ALEX

Alex-ID: agm005481980 · 空间群: Cm (#8)

基础信息

化学式
ScAs5
Alex-ID
agm005481980
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
129.14
ų
晶胞参数 a
5.7163
Å
晶胞参数 b
5.7163
Å
晶胞参数 c
7.0653
Å
α 角
65.67
°
β 角
65.67
°
γ 角
38.44
°

组成

元素组成(原子分数)
组成信息
化学式
ScAs5
Sc
1.00 · 16.7%
As
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.2425
eV/atom
形成能
-0.2167
eV/atom
校正后总能量
-30.8795
eV
原始总能量
-30.8795
eV

电子结构

间接带隙
0.0247
eV
直接带隙
0.2760
eV
费米能级态密度
0.9063
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_285_spg8

分解产物

ScAs As

计算时间

2023-03-21 20:17:52.069945

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: agm005481980).

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 agm005481980
data_agm005481980
_cell_length_a     5.71630
_cell_length_b     5.71630
_cell_length_c     7.06529
_cell_angle_alpha  65.67031
_cell_angle_beta   65.67031
_cell_angle_gamma  38.43875
_cell_volume       129.14316
_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 0.76419 0.76419 0.02177 1.00000
  As1 As 0.05462 0.05462 0.97675 1.00000
  As2 As 0.67685 0.67685 0.68342 1.00000
  As3 As 0.23714 0.23714 0.33305 1.00000
  As4 As 0.44256 0.44256 0.71308 1.00000
  As5 As 0.99131 0.99131 0.43861 1.00000
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