导航

HEAS Data Platform · 材料科学计算数据库

K5Er3Se8

Alexandria ALEX

Alex-ID: agm009352395 · 空间群: R-3m (#166)

基础信息

化学式
K5Er3Se8
Alex-ID
agm009352395
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
489.70
ų
晶胞参数 a
9.1798
Å
晶胞参数 b
9.1798
Å
晶胞参数 c
9.1798
Å
α 角
55.49
°
β 角
55.49
°
γ 角
55.49
°

组成

元素组成(原子分数)
组成信息
化学式
K5Er3Se8
K
5.00 · 31.3%
Er
3.00 · 18.8%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
-1.4280
eV/atom
校正后总能量
-69.9717
eV
原始总能量
-69.9717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
14.0984
总磁矩
0.1798
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

KErSe2 KSe

计算时间

2024-03-06 12:36:48.422833

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: agm009352395).

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 agm009352395
data_agm009352395
_cell_length_a     9.17984
_cell_length_b     9.17984
_cell_length_c     9.17984
_cell_angle_alpha  55.48840
_cell_angle_beta   55.48840
_cell_angle_gamma  55.48840
_cell_volume       489.70176
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.79447 0.24905 0.24905 1.00000
  Se2 Se 0.24905 0.79447 0.24905 1.00000
  Se3 Se 0.24905 0.24905 0.79447 1.00000
  Se4 Se 0.76523 0.76523 0.76523 1.00000
  Se5 Se 0.20553 0.75095 0.75095 1.00000
  Se6 Se 0.75095 0.20553 0.75095 1.00000
  Se7 Se 0.75095 0.75095 0.20553 1.00000
  Se8 Se 0.23477 0.23477 0.23477 1.00000
获取直接链接