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KTl11Pd5

Alexandria ALEX

Alex-ID: agm005583545 · 空间群: C2/m (#12)

基础信息

化学式
KTl11Pd5
Alex-ID
agm005583545
元素数
3
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
447.03
ų
晶胞参数 a
6.7914
Å
晶胞参数 b
8.5441
Å
晶胞参数 c
8.5441
Å
α 角
101.67
°
β 角
104.27
°
γ 角
104.27
°

组成

元素组成(原子分数)
组成信息
化学式
KTl11Pd5
K
1.00 · 5.9%
Tl
11.00 · 64.7%
Pd
5.00 · 29.4%

能量与稳定性

凸包上方能量
0.0620
eV/atom
形成能
-0.0828
eV/atom
校正后总能量
-54.5022
eV
原始总能量
-54.5022
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0362
eV
费米能级态密度
5.4539
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C11_4_spg12

分解产物

TlPd K(Tl3Pd)2 Tl

计算时间

2023-06-08 21:36:02.017215

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: agm005583545).

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 agm005583545
data_agm005583545
_cell_length_a     6.79138
_cell_length_b     8.54413
_cell_length_c     8.54413
_cell_angle_alpha  101.66980
_cell_angle_beta   104.27068
_cell_angle_gamma  104.27068
_cell_volume       447.02618
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.43150 0.68690 0.68690 1.00000
  Tl2 Tl 0.56850 0.31310 0.31310 1.00000
  Tl3 Tl 0.72509 0.14915 0.63973 1.00000
  Tl4 Tl 0.27491 0.85085 0.36027 1.00000
  Tl5 Tl 0.27491 0.36027 0.85085 1.00000
  Tl6 Tl 0.72509 0.63973 0.14915 1.00000
  Tl7 Tl 0.50000 0.00000 0.00000 1.00000
  Tl8 Tl 0.89662 0.80793 0.55933 1.00000
  Tl9 Tl 0.10338 0.19207 0.44067 1.00000
  Tl10 Tl 0.10338 0.44067 0.19207 1.00000
  Tl11 Tl 0.89662 0.55933 0.80793 1.00000
  Pd1 Pd 0.68375 0.95067 0.31025 1.00000
  Pd2 Pd 0.31625 0.04933 0.68975 1.00000
  Pd3 Pd 0.31625 0.68975 0.04933 1.00000
  Pd4 Pd 0.68375 0.31025 0.95067 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
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