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K4Sc3Cu4

Alexandria ALEX

Alex-ID: agm009092941 · 空间群: Immm (#71)

基础信息

化学式
K4Sc3Cu4
Alex-ID
agm009092941
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
313.77
ų
晶胞参数 a
9.7025
Å
晶胞参数 b
9.7025
Å
晶胞参数 c
9.7025
Å
α 角
159.55
°
β 角
94.32
°
γ 角
89.29
°

组成

元素组成(原子分数)
组成信息
化学式
K4Sc3Cu4
K
4.00 · 36.4%
Sc
3.00 · 27.3%
Cu
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.5302
eV/atom
形成能
0.3814
eV/atom
校正后总能量
-35.8475
eV
原始总能量
-35.8475
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
10.7710
总磁矩
0.4890
μB

其他信息

原型 ID

A3B4C4_242_spg71

分解产物

ScCu2 K ScCu

计算时间

2024-06-24 11:48:36.316462

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: agm009092941).

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 agm009092941
data_agm009092941
_cell_length_a     9.70252
_cell_length_b     9.70252
_cell_length_c     9.70252
_cell_angle_alpha  159.54760
_cell_angle_beta   94.32171
_cell_angle_gamma  89.29413
_cell_volume       313.77076
_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 0.56800 0.20672 0.36128 1.00000
  K2 K 0.84543 0.20672 0.63872 1.00000
  K3 K 0.43200 0.79328 0.63872 1.00000
  K4 K 0.15457 0.79328 0.36128 1.00000
  Sc1 Sc 0.12749 0.00000 0.12749 1.00000
  Sc2 Sc 0.87251 0.00000 0.87251 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.70723 0.50000 0.20723 1.00000
  Cu2 Cu 0.29277 0.50000 0.79277 1.00000
  Cu3 Cu 0.09388 0.59388 0.50000 1.00000
  Cu4 Cu 0.90612 0.40612 0.50000 1.00000
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