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K2Sc3

Alexandria ALEX

Alex-ID: agm005507494 · 空间群: Fdd2 (#43)

基础信息

化学式
K2Sc3
Alex-ID
agm005507494
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
382.15
ų
晶胞参数 a
9.4942
Å
晶胞参数 b
9.1460
Å
晶胞参数 c
6.9835
Å
α 角
70.67
°
β 角
65.37
°
γ 角
43.96
°

组成

元素组成(原子分数)
组成信息
化学式
K2Sc3
K
4.00 · 40.0%
Sc
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.7967
eV/atom
形成能
0.7967
eV/atom
校正后总能量
-34.4307
eV
原始总能量
-34.4307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
17.3272
总磁矩
-0.0008
μB

其他信息

原型 ID

A2B3_595_spg43

分解产物

Sc K

计算时间

2023-03-20 06:53:33.573738

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: agm005507494).

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 agm005507494
data_agm005507494
_cell_length_a     9.49420
_cell_length_b     9.14596
_cell_length_c     6.98347
_cell_angle_alpha  70.67270
_cell_angle_beta   65.37192
_cell_angle_gamma  43.95538
_cell_volume       382.15092
_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
  K1 K 0.84706 0.25675 0.44947 1.00000
  K2 K 0.44673 0.44947 0.25675 1.00000
  K3 K 0.99325 0.40294 0.80327 1.00000
  K4 K 0.80053 0.80327 0.40294 1.00000
  Sc1 Sc 0.35412 0.83224 0.50771 1.00000
  Sc2 Sc 0.30593 0.50771 0.83224 1.00000
  Sc3 Sc 0.41776 0.89588 0.94407 1.00000
  Sc4 Sc 0.74229 0.94407 0.89588 1.00000
  Sc5 Sc 0.04617 0.95383 0.95383 1.00000
  Sc6 Sc 0.29617 0.20383 0.20383 1.00000
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