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KZnH4Pt

Alexandria ALEX

Alex-ID: agm007656205 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
KZnH4Pt
Alex-ID
agm007656205
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
183.90
ų
晶胞参数 a
5.4886
Å
晶胞参数 b
4.3980
Å
晶胞参数 c
7.9084
Å
α 角
74.44
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KZnH4Pt
K
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
-0.2760
eV/atom
校正后总能量
-46.7184
eV
原始总能量
-46.7184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6143
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_709_spg11

分解产物

K2H8Pt Zn2Pt

计算时间

2024-02-09 00:38:06

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: agm007656205).

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 agm007656205
data_agm007656205
_cell_length_a     5.48858
_cell_length_b     4.39802
_cell_length_c     7.90843
_cell_angle_alpha  74.43753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.90180
_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 0.75000 0.58033 0.85931 1.00000
  K2 K 0.25000 0.41967 0.14069 1.00000
  Zn1 Zn 0.75000 0.26448 0.46995 1.00000
  Zn2 Zn 0.25000 0.73552 0.53005 1.00000
  H1 H 0.55268 0.15243 0.70377 1.00000
  H2 H 0.05268 0.84757 0.29623 1.00000
  H3 H 0.44732 0.84757 0.29623 1.00000
  H4 H 0.94732 0.15243 0.70377 1.00000
  H5 H 0.75000 0.96366 0.08751 1.00000
  H6 H 0.25000 0.03634 0.91249 1.00000
  H7 H 0.75000 0.73026 0.52028 1.00000
  H8 H 0.25000 0.26974 0.47972 1.00000
  Pt1 Pt 0.75000 0.84543 0.30360 1.00000
  Pt2 Pt 0.25000 0.15457 0.69640 1.00000
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