KMnH6Au

Alexandria ALEX

Alex-ID: agm007664642 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

KMnH6Au

Alex-ID

agm007664642

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

104.97

Å³

晶胞参数 a

4.7332

晶胞参数 b

5.1195

晶胞参数 c

4.9358

α 角

90.11

β 角

61.36

γ 角

90.27

组成

元素组成（原子分数）

组成信息

化学式

KMnH6Au

1.00 · 11.1%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1466

eV/atom

形成能

-0.0429

eV/atom

校正后总能量

-33.3739

原始总能量

-33.3739

电子结构

间接带隙

0.0000

直接带隙

0.2532

费米能级态密度

0.6067

总磁矩

2.9980

μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

KH6Au Mn4H3 KH2Au

计算时间

2024-10-22 08:41:57.365953

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: agm007664642).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007664642
data_agm007664642
_cell_length_a     4.73319
_cell_length_b     5.11948
_cell_length_c     4.93584
_cell_angle_alpha  90.10998
_cell_angle_beta   61.36244
_cell_angle_gamma  90.27479
_cell_volume       104.97032
_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 0.99974 0.99994 0.00070 1.00000
  Mn1 Mn 0.32941 0.50009 0.34119 1.00000
  H1 H 0.04144 0.72649 0.47701 1.00000
  H2 H 0.26075 0.50849 0.03064 1.00000
  H3 H 0.48699 0.72616 0.47512 1.00000
  H4 H 0.03733 0.27417 0.47570 1.00000
  H5 H 0.48117 0.27349 0.47741 1.00000
  H6 H 0.70857 0.49158 0.03097 1.00000
  Au1 Au 0.65435 0.49968 0.69132 1.00000

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