Mn(AsH4)3

Alexandria ALEX

Alex-ID: agm006407535 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Mn(AsH4)3

Alex-ID

agm006407535

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

428.25

Å³

晶胞参数 a

9.7660

晶胞参数 b

9.7660

晶胞参数 c

9.7660

α 角

45.28

β 角

45.28

γ 角

45.28

组成

元素组成（原子分数）

组成信息

化学式

Mn(AsH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.2402

eV/atom

形成能

0.1470

eV/atom

校正后总能量

-119.2872

原始总能量

-119.2872

电子结构

间接带隙

0.2817

直接带隙

0.2817

费米能级态密度

1.8639

总磁矩

8.0174

μB

其他信息

原型 ID

AB3C12_85_spg161

分解产物

AsH9 MnAs2 MnAs

计算时间

2024-01-28 20:28:03.983746

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: agm006407535).

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 agm006407535
data_agm006407535
_cell_length_a     9.76596
_cell_length_b     9.76596
_cell_length_c     9.76596
_cell_angle_alpha  45.27807
_cell_angle_beta   45.27807
_cell_angle_gamma  45.27807
_cell_volume       428.24628
_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
  Mn1 Mn 0.91807 0.91807 0.91807 1.00000
  Mn2 Mn 0.41807 0.41807 0.41807 1.00000
  As1 As 0.35074 0.98523 0.66893 1.00000
  As2 As 0.85074 0.16893 0.48523 1.00000
  As3 As 0.16893 0.48523 0.85074 1.00000
  As4 As 0.66893 0.35074 0.98523 1.00000
  As5 As 0.98523 0.66893 0.35074 1.00000
  As6 As 0.48523 0.85074 0.16893 1.00000
  H1 H 0.81821 0.18182 0.86043 1.00000
  H2 H 0.97598 0.01860 0.65389 1.00000
  H3 H 0.01589 0.65166 0.74390 1.00000
  H4 H 0.17850 0.10079 0.81486 1.00000
  H5 H 0.67850 0.31486 0.60079 1.00000
  H6 H 0.51589 0.24390 0.15166 1.00000
  H7 H 0.47598 0.15389 0.51860 1.00000
  H8 H 0.74390 0.01589 0.65166 1.00000
  H9 H 0.31821 0.36043 0.68182 1.00000
  H10 H 0.01860 0.65389 0.97598 1.00000
  H11 H 0.31486 0.60079 0.67850 1.00000
  H12 H 0.68182 0.31821 0.36043 1.00000
  H13 H 0.15166 0.51589 0.24390 1.00000
  H14 H 0.18182 0.86043 0.81821 1.00000
  H15 H 0.81486 0.17850 0.10079 1.00000
  H16 H 0.51860 0.47598 0.15389 1.00000
  H17 H 0.15389 0.51860 0.47598 1.00000
  H18 H 0.24390 0.15166 0.51589 1.00000
  H19 H 0.36043 0.68182 0.31821 1.00000
  H20 H 0.10079 0.81486 0.17850 1.00000
  H21 H 0.60079 0.67850 0.31486 1.00000
  H22 H 0.86043 0.81821 0.18182 1.00000
  H23 H 0.65389 0.97598 0.01860 1.00000
  H24 H 0.65166 0.74390 0.01589 1.00000

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