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KPtI

Alexandria ALEX

Alex-ID: agm003085142 · 空间群: P-1 (#2)

基础信息

化学式
KPtI
Alex-ID
agm003085142
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
200.88
ų
晶胞参数 a
3.9643
Å
晶胞参数 b
6.6691
Å
晶胞参数 c
8.1062
Å
α 角
80.73
°
β 角
80.78
°
γ 角
73.06
°

组成

元素组成(原子分数)
组成信息
化学式
KPtI
I
2.00 · 33.3%
K
2.00 · 33.3%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4528
eV/atom
形成能
-0.5355
eV/atom
校正后总能量
-20.6934
eV
原始总能量
-20.6934
eV

电子结构

间接带隙
1.0839
eV
直接带隙
1.1138
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_875_spg2

分解产物

Pt KI

计算时间

2015-05-11 20:12:17

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: agm003085142).

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 agm003085142
data_agm003085142
_cell_length_a     3.96426
_cell_length_b     6.66914
_cell_length_c     8.10616
_cell_angle_alpha  80.73437
_cell_angle_beta   80.77994
_cell_angle_gamma  73.06043
_cell_volume       200.87639
_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
  I1 I 0.77528 0.24642 0.30242 1.00000
  I2 I 0.22472 0.75358 0.69758 1.00000
  K1 K 0.52059 0.79984 0.24362 1.00000
  K2 K 0.47941 0.20016 0.75638 1.00000
  Pt1 Pt 0.25771 0.41944 0.09739 1.00000
  Pt2 Pt 0.74229 0.58056 0.90261 1.00000
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