Er2AlFe12Ge11

Alexandria ALEX

Alex-ID: agm019574144 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Er2AlFe12Ge11

Alex-ID

agm019574144

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

365.94

Å³

晶胞参数 a

5.0750

晶胞参数 b

5.0750

晶胞参数 c

16.4060

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Er2AlFe12Ge11

2.00 · 7.7%

1.00 · 3.8%

12.00 · 46.2%

11.00 · 42.3%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-0.2962

eV/atom

校正后总能量

-172.9156

原始总能量

-172.9156

电子结构

间接带隙

0.0000

直接带隙

0.0078

费米能级态密度

17.7129

总磁矩

22.4942

μB

其他信息

原型 ID

AB2C11D12_0_spg187

分解产物

Er(FeGe)6 ErAlFe6Ge5

计算时间

2024-11-03 08:20:40.041878

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: agm019574144).

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 agm019574144
data_agm019574144
_cell_length_a     5.07502
_cell_length_b     5.07502
_cell_length_c     16.40603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       365.93943
_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
  Er1 Er 0.33333 0.66667 0.25023 1.00000
  Er2 Er 0.33333 0.66667 0.74977 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.83297 0.66594 0.12715 1.00000
  Fe2 Fe 0.83356 0.66712 0.62474 1.00000
  Fe3 Fe 0.33406 0.16703 0.12715 1.00000
  Fe4 Fe 0.33288 0.16644 0.62474 1.00000
  Fe5 Fe 0.83297 0.16703 0.12715 1.00000
  Fe6 Fe 0.83356 0.16644 0.62474 1.00000
  Fe7 Fe 0.83297 0.66594 0.87285 1.00000
  Fe8 Fe 0.83356 0.66712 0.37526 1.00000
  Fe9 Fe 0.33406 0.16703 0.87285 1.00000
  Fe10 Fe 0.33288 0.16644 0.37526 1.00000
  Fe11 Fe 0.83297 0.16703 0.87285 1.00000
  Fe12 Fe 0.83356 0.16644 0.37526 1.00000
  Ge1 Ge 0.66667 0.33333 0.74864 1.00000
  Ge2 Ge 0.66667 0.33333 0.25136 1.00000
  Ge3 Ge 0.00000 0.00000 0.25103 1.00000
  Ge4 Ge 0.00000 0.00000 0.74897 1.00000
  Ge5 Ge 0.33333 0.66667 0.07689 1.00000
  Ge6 Ge 0.33333 0.66667 0.57677 1.00000
  Ge7 Ge 0.33333 0.66667 0.92311 1.00000
  Ge8 Ge 0.33333 0.66667 0.42323 1.00000
  Ge9 Ge 0.66667 0.33333 0.50000 1.00000
  Ge10 Ge 0.00000 0.00000 0.00000 1.00000
  Ge11 Ge 0.00000 0.00000 0.50000 1.00000

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