ZrMn4(FeGe3)2

Alexandria ALEX

Alex-ID: agm020277217 · 空间群: Cmm2 (#35)

Alexandria Database API

基础信息

化学式

ZrMn4(FeGe3)2

Alex-ID

agm020277217

元素数

位点数

空间群

Cmm2 (#35)

晶系

orthorhombic

体积

182.02

Å³

晶胞参数 a

5.1004

晶胞参数 b

5.1004

晶胞参数 c

8.1031

α 角

90.00

β 角

90.00

γ 角

120.29

组成

元素组成（原子分数）

组成信息

化学式

ZrMn4(FeGe3)2

1.00 · 7.7%

4.00 · 30.8%

2.00 · 15.4%

6.00 · 46.2%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-0.2899

eV/atom

校正后总能量

-93.6252

原始总能量

-93.6252

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

8.6558

总磁矩

11.1359

μB

其他信息

原型 ID

AB2C4D6_79_spg35

分解产物

ZrMn2(Fe2Ge3)2 Zr(MnGe)6

计算时间

2024-09-04 22:08:47.760247

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: agm020277217).

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 agm020277217
data_agm020277217
_cell_length_a     5.10040
_cell_length_b     5.10040
_cell_length_c     8.10314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.28967
_cell_volume       182.01952
_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 0.50000 0.50000 0.99844 1.00000
  Mn1 Mn 0.00000 0.00000 0.25013 1.00000
  Mn2 Mn 0.50000 0.00000 0.75053 1.00000
  Mn3 Mn 0.00000 0.50000 0.75053 1.00000
  Mn4 Mn 0.00000 0.00000 0.75126 1.00000
  Fe1 Fe 0.50000 0.00000 0.24937 1.00000
  Fe2 Fe 0.00000 0.50000 0.24937 1.00000
  Ge1 Ge 0.16856 0.83144 0.99925 1.00000
  Ge2 Ge 0.83144 0.16856 0.99925 1.00000
  Ge3 Ge 0.16837 0.83163 0.50075 1.00000
  Ge4 Ge 0.83163 0.16837 0.50075 1.00000
  Ge5 Ge 0.50000 0.50000 0.34076 1.00000
  Ge6 Ge 0.50000 0.50000 0.65958 1.00000

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