导航

HEAS Data Platform · 材料科学计算数据库

KHfTl

Alexandria ALEX

Alex-ID: agm003085019 · 空间群: Cm (#8)

基础信息

化学式
KHfTl
Alex-ID
agm003085019
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
191.02
ų
晶胞参数 a
6.9483
Å
晶胞参数 b
3.2415
Å
晶胞参数 c
9.5513
Å
α 角
99.76
°
β 角
113.58
°
γ 角
76.52
°

组成

元素组成(原子分数)
组成信息
化学式
KHfTl
K
2.00 · 33.3%
Hf
2.00 · 33.3%
Tl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3992
eV/atom
形成能
0.3196
eV/atom
校正后总能量
-24.9262
eV
原始总能量
-24.9262
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1015
eV
费米能级态密度
5.2773
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_661_spg1

分解产物

K8Tl11 K10Tl7 Hf

计算时间

2015-06-19 14:41:20

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: agm003085019).

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 agm003085019
data_agm003085019
_cell_length_a     6.94830
_cell_length_b     3.24149
_cell_length_c     9.55135
_cell_angle_alpha  99.75921
_cell_angle_beta   113.58450
_cell_angle_gamma  76.51839
_cell_volume       191.01931
_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 0.32293 0.24337 0.36591 1.00000
  K2 K 0.95740 0.54378 0.60395 1.00000
  Hf1 Hf 0.72866 0.93351 0.15276 1.00000
  Hf2 Hf 0.89485 0.25813 0.96733 1.00000
  Tl1 Tl 0.30950 0.57326 0.01274 1.00000
  Tl2 Tl 0.49890 0.84834 0.75117 1.00000
获取直接链接