Mn5(CdH4)3

Alexandria ALEX

Alex-ID: agm001253124 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Mn5(CdH4)3

Alex-ID

agm001253124

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

696.31

Å³

晶胞参数 a

9.6711

晶胞参数 b

9.6711

晶胞参数 c

9.6711

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Mn5(CdH4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2494

eV/atom

形成能

0.1678

eV/atom

校正后总能量

-336.5569

原始总能量

-336.5569

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.6840

总磁矩

53.4877

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

CdH4 Mn4H3 Cd

计算时间

2021-07-04 02:37:56.956338

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: agm001253124).

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 agm001253124
data_agm001253124
_cell_length_a     9.67107
_cell_length_b     9.67107
_cell_length_c     9.67107
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       696.30912
_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
  Cd1 Cd 0.75000 0.37500 0.12500 1.00000
  Cd2 Cd 0.87500 0.75000 0.12500 1.00000
  Cd3 Cd 0.37500 0.75000 0.62500 1.00000
  Cd4 Cd 0.25000 0.12500 0.37500 1.00000
  Cd5 Cd 0.87500 0.12500 0.25000 1.00000
  Cd6 Cd 0.37500 0.62500 0.25000 1.00000
  Cd7 Cd 0.62500 0.37500 0.75000 1.00000
  Cd8 Cd 0.12500 0.87500 0.75000 1.00000
  Cd9 Cd 0.75000 0.87500 0.62500 1.00000
  Cd10 Cd 0.62500 0.25000 0.37500 1.00000
  Cd11 Cd 0.12500 0.25000 0.87500 1.00000
  Cd12 Cd 0.25000 0.62500 0.87500 1.00000
  Mn1 Mn 0.12500 0.37500 0.25000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.37500 0.25000 0.12500 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.50000 0.00000 1.00000
  Mn7 Mn 0.12500 0.75000 0.37500 1.00000
  Mn8 Mn 0.75000 0.12500 0.87500 1.00000
  Mn9 Mn 0.75000 0.62500 0.37500 1.00000
  Mn10 Mn 0.37500 0.12500 0.75000 1.00000
  Mn11 Mn 0.62500 0.87500 0.25000 1.00000
  Mn12 Mn 0.50000 0.50000 0.50000 1.00000
  Mn13 Mn 0.50000 0.00000 0.00000 1.00000
  Mn14 Mn 0.00000 0.00000 0.50000 1.00000
  Mn15 Mn 0.25000 0.37500 0.62500 1.00000
  Mn16 Mn 0.25000 0.87500 0.12500 1.00000
  Mn17 Mn 0.00000 0.50000 0.50000 1.00000
  Mn18 Mn 0.87500 0.25000 0.62500 1.00000
  Mn19 Mn 0.62500 0.75000 0.87500 1.00000
  Mn20 Mn 0.87500 0.62500 0.75000 1.00000
  H1 H 0.68847 0.10449 0.01891 1.00000
  H2 H 0.33044 0.51891 0.41442 1.00000
  H3 H 0.98109 0.39551 0.31153 1.00000
  H4 H 0.51891 0.18847 0.10449 1.00000
  H5 H 0.58398 0.68847 0.66956 1.00000
  H6 H 0.98109 0.58558 0.16956 1.00000
  H7 H 0.33044 0.81153 0.41602 1.00000
  H8 H 0.08558 0.91602 0.10449 1.00000
  H9 H 0.58558 0.98109 0.66956 1.00000
  H10 H 0.68847 0.58398 0.16956 1.00000
  H11 H 0.81153 0.48109 0.39551 1.00000
  H12 H 0.83044 0.91442 0.01891 1.00000
  H13 H 0.10449 0.68847 0.51891 1.00000
  H14 H 0.39551 0.41442 0.08398 1.00000
  H15 H 0.08398 0.91442 0.39551 1.00000
  H16 H 0.41602 0.10449 0.58558 1.00000
  H17 H 0.08398 0.16956 0.18847 1.00000
  H18 H 0.48109 0.66956 0.08558 1.00000
  H19 H 0.83044 0.91602 0.31153 1.00000
  H20 H 0.10449 0.41602 0.08558 1.00000
  H21 H 0.39551 0.98109 0.81153 1.00000
  H22 H 0.58558 0.60449 0.41602 1.00000
  H23 H 0.91442 0.83044 0.51891 1.00000
  H24 H 0.81153 0.33044 0.91602 1.00000
  H25 H 0.41442 0.39551 0.58398 1.00000
  H26 H 0.08558 0.16956 0.48109 1.00000
  H27 H 0.18847 0.66956 0.08398 1.00000
  H28 H 0.16956 0.08398 0.68847 1.00000
  H29 H 0.60449 0.01891 0.18847 1.00000
  H30 H 0.89551 0.58398 0.91442 1.00000
  H31 H 0.51891 0.33044 0.91442 1.00000
  H32 H 0.58398 0.89551 0.41442 1.00000
  H33 H 0.91602 0.83044 0.81153 1.00000
  H34 H 0.91602 0.08558 0.60449 1.00000
  H35 H 0.89551 0.31153 0.48109 1.00000
  H36 H 0.16956 0.08558 0.98109 1.00000
  H37 H 0.60449 0.58558 0.91602 1.00000
  H38 H 0.41442 0.01891 0.33044 1.00000
  H39 H 0.31153 0.41602 0.83044 1.00000
  H40 H 0.18847 0.51891 0.60449 1.00000
  H41 H 0.91442 0.08398 0.89551 1.00000
  H42 H 0.66956 0.18847 0.58398 1.00000
  H43 H 0.48109 0.81153 0.89551 1.00000
  H44 H 0.01891 0.41442 0.83044 1.00000
  H45 H 0.41602 0.31153 0.33044 1.00000
  H46 H 0.01891 0.60449 0.68847 1.00000
  H47 H 0.66956 0.48109 0.58558 1.00000
  H48 H 0.31153 0.89551 0.98109 1.00000

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