Ac3Mn3Ge8

Alexandria ALEX

Alex-ID: agm005685484 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac3Mn3Ge8

Alex-ID

agm005685484

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

310.09

Å³

晶胞参数 a

4.5112

晶胞参数 b

8.7373

晶胞参数 c

9.5746

α 角

58.99

β 角

76.37

γ 角

75.04

组成

元素组成（原子分数）

组成信息

化学式

Ac3Mn3Ge8

3.00 · 21.4%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1267

eV/atom

形成能

-0.3311

eV/atom

校正后总能量

-81.4078

原始总能量

-81.4078

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

9.3848

总磁矩

9.8637

μB

其他信息

原型 ID

A3B3C8_28_spg71

分解产物

Mn3Ge MnGe AcGe2

计算时间

2023-06-29 10:51:05.852737

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: agm005685484).

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 agm005685484
data_agm005685484
_cell_length_a     4.51124
_cell_length_b     8.73730
_cell_length_c     9.57458
_cell_angle_alpha  58.99359
_cell_angle_beta   76.37392
_cell_angle_gamma  75.03908
_cell_volume       310.09395
_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
  Ac1 Ac 0.28991 0.74684 0.67335 1.00000
  Ac2 Ac 0.71009 0.25316 0.32665 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.65536 0.68309 0.00620 1.00000
  Mn3 Mn 0.34464 0.31691 0.99380 1.00000
  Ge1 Ge 0.11304 0.16609 0.60782 1.00000
  Ge2 Ge 0.88696 0.83391 0.39218 1.00000
  Ge3 Ge 0.82777 0.44738 0.89708 1.00000
  Ge4 Ge 0.17223 0.55262 0.10292 1.00000
  Ge5 Ge 0.51575 0.67807 0.29042 1.00000
  Ge6 Ge 0.48425 0.32193 0.70958 1.00000
  Ge7 Ge 0.36353 0.02021 0.25274 1.00000
  Ge8 Ge 0.63647 0.97979 0.74726 1.00000

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