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KMn2H7

Alexandria ALEX

Alex-ID: agm006205702 · 空间群: P2/m (#10)

基础信息

化学式
KMn2H7
Alex-ID
agm006205702
元素数
3
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
79.22
ų
晶胞参数 a
4.6764
Å
晶胞参数 b
17.1406
Å
晶胞参数 c
3.6501
Å
α 角
137.54
°
β 角
39.66
°
γ 角
154.57
°

组成

元素组成(原子分数)
组成信息
化学式
KMn2H7
K
1.00 · 10.0%
Mn
2.00 · 20.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-0.0129
eV/atom
校正后总能量
-42.2489
eV
原始总能量
-42.2489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0364
eV
费米能级态密度
2.4584
总磁矩
4.1106
μB

其他信息

原型 ID

AB2C7_608_spg10

分解产物

MnH2 KH9 K3MnH8

计算时间

2024-02-01 09:46:43

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: agm006205702).

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 agm006205702
data_agm006205702
_cell_length_a     4.67641
_cell_length_b     17.14062
_cell_length_c     3.65010
_cell_angle_alpha  137.53682
_cell_angle_beta   39.65685
_cell_angle_gamma  154.56791
_cell_volume       79.21839
_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
  Mn1 Mn 0.34729 0.61694 0.82779 1.00000
  Mn2 Mn 0.65271 0.38306 0.17221 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.16542 0.72291 0.32690 1.00000
  H3 H 0.98523 0.16135 0.07350 1.00000
  H4 H 0.01477 0.83865 0.92650 1.00000
  H5 H 0.38844 0.62876 0.33856 1.00000
  H6 H 0.61156 0.37124 0.66144 1.00000
  H7 H 0.83458 0.27709 0.67310 1.00000
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