导航

HEAS Data Platform · 材料科学计算数据库

K2Th(CuTe2)2

Alexandria ALEX

Alex-ID: agm024249265 · 空间群: C2/m (#12)

基础信息

化学式
K2Th(CuTe2)2
Alex-ID
agm024249265
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
307.20
ų
晶胞参数 a
8.1228
Å
晶胞参数 b
8.1228
Å
晶胞参数 c
10.1315
Å
α 角
61.58
°
β 角
61.58
°
γ 角
31.93
°

组成

元素组成(原子分数)
组成信息
化学式
K2Th(CuTe2)2
K
2.00 · 22.2%
Th
1.00 · 11.1%
Cu
2.00 · 22.2%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.8335
eV/atom
校正后总能量
-38.0147
eV
原始总能量
-38.0147
eV

电子结构

间接带隙
0.9500
eV
直接带隙
1.0519
eV
费米能级态密度
-0.0102
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_83_spg12

分解产物

KThCuTe3 K2ThTe3 K2(CuTe)5 Cu

计算时间

2024-11-02 01:54:57.616022

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: agm024249265).

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 agm024249265
data_agm024249265
_cell_length_a     8.12279
_cell_length_b     8.12279
_cell_length_c     10.13148
_cell_angle_alpha  61.57911
_cell_angle_beta   61.57911
_cell_angle_gamma  31.93224
_cell_volume       307.20284
_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 0.35484 0.35484 0.68774 1.00000
  K2 K 0.64516 0.64516 0.31226 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.60100 0.60100 0.73353 1.00000
  Cu2 Cu 0.39900 0.39900 0.26647 1.00000
  Te1 Te 0.06176 0.06176 0.64741 1.00000
  Te2 Te 0.93824 0.93824 0.35259 1.00000
  Te3 Te 0.65920 0.65920 0.93192 1.00000
  Te4 Te 0.34080 0.34080 0.06808 1.00000
获取直接链接