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K8H8Pt3

Alexandria ALEX

Alex-ID: agm005581022 · 空间群: C2/m (#12)

基础信息

化学式
K8H8Pt3
Alex-ID
agm005581022
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
416.06
ų
晶胞参数 a
5.4296
Å
晶胞参数 b
7.9063
Å
晶胞参数 c
10.7159
Å
α 角
110.07
°
β 角
104.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K8H8Pt3
K
8.00 · 42.1%
H
8.00 · 42.1%
Pt
3.00 · 15.8%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
-0.3227
eV/atom
校正后总能量
-59.1304
eV
原始总能量
-59.1304
eV

电子结构

间接带隙
0.4342
eV
直接带隙
0.4826
eV
费米能级态密度
0.2747
总磁矩
0.0000
μB

其他信息

原型 ID

A3B8C8_0_spg12

分解产物

K2H2Pt K2H4Pt K

计算时间

2023-06-08 16:50:28.189626

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: agm005581022).

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 agm005581022
data_agm005581022
_cell_length_a     5.42962
_cell_length_b     7.90630
_cell_length_c     10.71594
_cell_angle_alpha  110.07132
_cell_angle_beta   104.67544
_cell_angle_gamma  90.00000
_cell_volume       416.06362
_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 0.02181 0.27462 0.04363 1.00000
  K2 K 0.97819 0.72538 0.95637 1.00000
  K3 K 0.33684 0.55590 0.67369 1.00000
  K4 K 0.66316 0.44410 0.32631 1.00000
  K5 K 0.39141 0.07273 0.78282 1.00000
  K6 K 0.60859 0.92727 0.21718 1.00000
  K7 K 0.21644 0.79375 0.43287 1.00000
  K8 K 0.78356 0.20625 0.56713 1.00000
  H1 H 0.12527 0.96165 0.25055 1.00000
  H2 H 0.87473 0.03835 0.74945 1.00000
  H3 H 0.18986 0.40833 0.37972 1.00000
  H4 H 0.81014 0.59167 0.62028 1.00000
  H5 H 0.25950 0.17977 0.51900 1.00000
  H6 H 0.74050 0.82023 0.48100 1.00000
  H7 H 0.47869 0.68511 0.95738 1.00000
  H8 H 0.52131 0.31489 0.04262 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.17416 0.18337 0.34832 1.00000
  Pt3 Pt 0.82584 0.81663 0.65168 1.00000
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