Mn3GeI9

Alexandria ALEX

Alex-ID: agm005994466 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Mn3GeI9

Alex-ID

agm005994466

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,150.79

Å³

晶胞参数 a

10.3443

晶胞参数 b

11.2215

晶胞参数 c

12.3437

α 角

75.03

β 角

65.23

γ 角

62.55

组成

元素组成（原子分数）

组成信息

化学式

Mn3GeI9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0845

eV/atom

形成能

-0.3038

eV/atom

校正后总能量

-100.0537

原始总能量

-100.0537

电子结构

间接带隙

0.0000

直接带隙

0.0129

费米能级态密度

19.1871

总磁矩

27.9977

μB

其他信息

原型 ID

AB3C9_324_spg9

分解产物

GeI4 Mn2GeI6 MnI2

计算时间

2023-08-10 07:24:44.557004

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: agm005994466).

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 agm005994466
data_agm005994466
_cell_length_a     10.34430
_cell_length_b     11.22155
_cell_length_c     12.34374
_cell_angle_alpha  75.03297
_cell_angle_beta   65.22790
_cell_angle_gamma  62.55400
_cell_volume       1150.78918
_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 0.80256 0.55282 0.67761 1.00000
  Mn2 Mn 0.96701 0.05282 0.17761 1.00000
  Mn3 Mn 0.99557 0.94535 0.82936 1.00000
  Mn4 Mn 0.22972 0.44535 0.32936 1.00000
  Mn5 Mn 0.57828 0.24569 0.72134 1.00000
  Mn6 Mn 0.45470 0.74569 0.22134 1.00000
  Ge1 Ge 0.03610 0.49937 0.00873 1.00000
  Ge2 Ge 0.45580 0.99937 0.50873 1.00000
  I1 I 0.32339 0.18365 0.32441 1.00000
  I2 I 0.16856 0.68365 0.82441 1.00000
  I3 I 0.37371 0.29552 0.94124 1.00000
  I4 I 0.38953 0.79552 0.44124 1.00000
  I5 I 0.15780 0.09340 0.69721 1.00000
  I6 I 0.05159 0.59340 0.19721 1.00000
  I7 I 0.72531 0.74376 0.06327 1.00000
  I8 I 0.46765 0.24376 0.56327 1.00000
  I9 I 0.82427 0.93652 0.37119 1.00000
  I10 I 0.86802 0.43652 0.87119 1.00000
  I11 I 0.56500 0.78953 0.70368 1.00000
  I12 I 0.94179 0.28953 0.20368 1.00000
  I13 I 0.49138 0.48950 0.22528 1.00000
  I14 I 0.79385 0.98950 0.72528 1.00000
  I15 I 0.73628 0.40356 0.58570 1.00000
  I16 I 0.27446 0.90356 0.08570 1.00000
  I17 I 0.82090 0.07884 0.02881 1.00000
  I18 I 0.07145 0.57884 0.52882 1.00000

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