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KYC

Alexandria ALEX

Alex-ID: agm003050737 · 空间群: P4/nmm (#129)

基础信息

化学式
KYC
Alex-ID
agm003050737
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
148.89
ų
晶胞参数 a
6.6591
Å
晶胞参数 b
4.7288
Å
晶胞参数 c
4.7284
Å
α 角
90.00
°
β 角
89.92
°
γ 角
89.94
°

组成

元素组成(原子分数)
组成信息
化学式
KYC
Y
2.00 · 33.3%
K
2.00 · 33.3%
C
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5268
eV/atom
形成能
0.3143
eV/atom
校正后总能量
-31.6925
eV
原始总能量
-31.6925
eV

电子结构

间接带隙
0.5379
eV
直接带隙
0.5379
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_17_spg129

分解产物

Y2C Y4C5 K

计算时间

2015-06-16 08:01:55

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: agm003050737).

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 agm003050737
data_agm003050737
_cell_length_a     6.65909
_cell_length_b     4.72878
_cell_length_c     4.72837
_cell_angle_alpha  90.00113
_cell_angle_beta   89.91962
_cell_angle_gamma  89.93604
_cell_volume       148.89299
_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
  Y1 Y 0.48093 0.68194 0.79513 1.00000
  Y2 Y 0.48098 0.18183 0.29533 1.00000
  K1 K 0.04623 0.68148 0.29484 1.00000
  K2 K 0.91569 0.18188 0.79534 1.00000
  C1 C 0.60830 0.68156 0.29483 1.00000
  C2 C 0.35363 0.18224 0.79565 1.00000
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