MnZn4(Co2Ge)5

Alexandria ALEX

Alex-ID: agm021193369 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

MnZn4(Co2Ge)5

Alex-ID

agm021193369

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

236.79

Å³

晶胞参数 a

16.7510

晶胞参数 b

16.7510

晶胞参数 c

16.7510

α 角

13.92

β 角

13.92

γ 角

13.92

组成

元素组成（原子分数）

组成信息

化学式

MnZn4(Co2Ge)5

1.00 · 5.0%

4.00 · 20.0%

10.00 · 50.0%

5.00 · 25.0%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-0.1419

eV/atom

校正后总能量

-111.4448

原始总能量

-111.4448

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

9.6986

总磁矩

6.8130

μB

其他信息

原型 ID

AB4C5D10_5_spg166

分解产物

Zn2Co3Ge MnCo2Ge CoGe

计算时间

2025-01-22 22:30:27

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: agm021193369).

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 agm021193369
data_agm021193369
_cell_length_a     16.75095
_cell_length_b     16.75095
_cell_length_c     16.75095
_cell_angle_alpha  13.92185
_cell_angle_beta   13.92185
_cell_angle_gamma  13.92185
_cell_volume       236.79107
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.59993 0.59993 0.59993 1.00000
  Zn2 Zn 0.19992 0.19992 0.19992 1.00000
  Zn3 Zn 0.80008 0.80008 0.80008 1.00000
  Zn4 Zn 0.40007 0.40007 0.40007 1.00000
  Co1 Co 0.05006 0.05006 0.05006 1.00000
  Co2 Co 0.85010 0.85010 0.85010 1.00000
  Co3 Co 0.45039 0.45039 0.45039 1.00000
  Co4 Co 0.65005 0.65005 0.65005 1.00000
  Co5 Co 0.24965 0.24965 0.24965 1.00000
  Co6 Co 0.34995 0.34995 0.34995 1.00000
  Co7 Co 0.14990 0.14990 0.14990 1.00000
  Co8 Co 0.75035 0.75035 0.75035 1.00000
  Co9 Co 0.94994 0.94994 0.94994 1.00000
  Co10 Co 0.54961 0.54961 0.54961 1.00000
  Ge1 Ge 0.69935 0.69935 0.69935 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.09988 0.09988 0.09988 1.00000
  Ge4 Ge 0.30065 0.30065 0.30065 1.00000
  Ge5 Ge 0.90012 0.90012 0.90012 1.00000

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