导航

HEAS Data Platform · 材料科学计算数据库

KMnH4Pb

Alexandria ALEX

Alex-ID: agm006833862 · 空间群: Cmcm (#63)

基础信息

化学式
KMnH4Pb
Alex-ID
agm006833862
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.82
ų
晶胞参数 a
5.7082
Å
晶胞参数 b
5.7082
Å
晶胞参数 c
7.9164
Å
α 角
90.00
°
β 角
90.00
°
γ 角
121.97
°

组成

元素组成(原子分数)
组成信息
化学式
KMnH4Pb
K
2.00 · 14.3%
Mn
2.00 · 14.3%
H
8.00 · 57.1%
Pb
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3094
eV/atom
形成能
0.1419
eV/atom
校正后总能量
-51.8913
eV
原始总能量
-51.8913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
1.9118
总磁矩
8.1264
μB

其他信息

原型 ID

ABCD4_30_spg63

分解产物

K3MnH8 Mn4H3 Pb H6Pb

计算时间

2024-01-27 14:13:41.321157

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: agm006833862).

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 agm006833862
data_agm006833862
_cell_length_a     5.70818
_cell_length_b     5.70818
_cell_length_c     7.91640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.97023
_cell_volume       218.81876
_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 0.32420 0.67580 0.25000 1.00000
  K2 K 0.67580 0.32420 0.75000 1.00000
  Mn1 Mn 0.65444 0.34556 0.25000 1.00000
  Mn2 Mn 0.34556 0.65444 0.75000 1.00000
  H1 H 0.70287 0.83757 0.75000 1.00000
  H2 H 0.16243 0.29713 0.75000 1.00000
  H3 H 0.22947 0.77053 0.91536 1.00000
  H4 H 0.22947 0.77053 0.58464 1.00000
  H5 H 0.77053 0.22947 0.08464 1.00000
  H6 H 0.77053 0.22947 0.41536 1.00000
  H7 H 0.29713 0.16243 0.25000 1.00000
  H8 H 0.83757 0.70287 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
获取直接链接