Zr(MnGe)6

Alexandria ALEX

Alex-ID: agm024190689 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Zr(MnGe)6

Alex-ID

agm024190689

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

369.39

Å³

晶胞参数 a

9.7515

晶胞参数 b

9.7515

晶胞参数 c

5.1292

α 角

90.00

β 角

90.00

γ 角

130.77

组成

元素组成（原子分数）

组成信息

化学式

Zr(MnGe)6

2.00 · 7.7%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0077

eV/atom

形成能

-0.3012

eV/atom

校正后总能量

-190.3712

原始总能量

-190.3712

电子结构

间接带隙

0.0000

直接带隙

0.0289

费米能级态密度

11.1479

总磁矩

24.4121

μB

其他信息

原型 ID

AB6C6_34_spg63

分解产物

Zr(MnGe)6

计算时间

2024-09-04 22:43:34.324194

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: agm024190689).

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 agm024190689
data_agm024190689
_cell_length_a     9.75150
_cell_length_b     9.75150
_cell_length_c     5.12919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.77002
_cell_volume       369.38599
_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
  Zr1 Zr 0.87387 0.12613 0.75000 1.00000
  Zr2 Zr 0.12613 0.87387 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  Mn5 Mn 0.75136 0.75136 0.00000 1.00000
  Mn6 Mn 0.24864 0.24864 0.50000 1.00000
  Mn7 Mn 0.24864 0.24864 0.00000 1.00000
  Mn8 Mn 0.75136 0.75136 0.50000 1.00000
  Mn9 Mn 0.62408 0.87409 0.25000 1.00000
  Mn10 Mn 0.37592 0.12591 0.75000 1.00000
  Mn11 Mn 0.87409 0.62408 0.75000 1.00000
  Mn12 Mn 0.12591 0.37592 0.25000 1.00000
  Ge1 Ge 0.95758 0.04242 0.25000 1.00000
  Ge2 Ge 0.04242 0.95758 0.75000 1.00000
  Ge3 Ge 0.45976 0.54024 0.25000 1.00000
  Ge4 Ge 0.54024 0.45976 0.75000 1.00000
  Ge5 Ge 0.79209 0.20791 0.25000 1.00000
  Ge6 Ge 0.20791 0.79209 0.75000 1.00000
  Ge7 Ge 0.29312 0.70688 0.25000 1.00000
  Ge8 Ge 0.70688 0.29312 0.75000 1.00000
  Ge9 Ge 0.53573 0.78500 0.75000 1.00000
  Ge10 Ge 0.46427 0.21500 0.25000 1.00000
  Ge11 Ge 0.78500 0.53573 0.25000 1.00000
  Ge12 Ge 0.21500 0.46427 0.75000 1.00000

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