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KY

Alexandria ALEX

Alex-ID: agm004465488 · 空间群: Pnma (#62)

基础信息

化学式
KY
Alex-ID
agm004465488
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
756.79
ų
晶胞参数 a
14.1429
Å
晶胞参数 b
3.7179
Å
晶胞参数 c
14.3926
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KY
K
8.00 · 50.0%
Y
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3812
eV/atom
形成能
0.3812
eV/atom
校正后总能量
-54.4224
eV
原始总能量
-54.4224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
22.9942
总磁矩
1.3637
μB

其他信息

原型 ID

AB_2605_spg62

分解产物

Y K

计算时间

2022-05-30 08:08:08.512890

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: agm004465488).

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 agm004465488
data_agm004465488
_cell_length_a     14.14290
_cell_length_b     3.71792
_cell_length_c     14.39260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       756.79415
_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 0.65607 0.25000 0.92869 1.00000
  K2 K 0.15607 0.25000 0.57131 1.00000
  K3 K 0.34393 0.75000 0.07131 1.00000
  K4 K 0.84393 0.75000 0.42869 1.00000
  K5 K 0.38940 0.25000 0.79453 1.00000
  K6 K 0.88940 0.25000 0.70547 1.00000
  K7 K 0.61060 0.75000 0.20547 1.00000
  K8 K 0.11060 0.75000 0.29453 1.00000
  Y1 Y 0.58837 0.25000 0.45791 1.00000
  Y2 Y 0.08837 0.25000 0.04209 1.00000
  Y3 Y 0.41163 0.75000 0.54209 1.00000
  Y4 Y 0.91163 0.75000 0.95791 1.00000
  Y5 Y 0.37300 0.25000 0.34475 1.00000
  Y6 Y 0.87300 0.25000 0.15525 1.00000
  Y7 Y 0.62700 0.75000 0.65525 1.00000
  Y8 Y 0.12700 0.75000 0.84475 1.00000
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