CaFe6(SiGe2)2

Alexandria ALEX

Alex-ID: agm020356754 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

CaFe6(SiGe2)2

Alex-ID

agm020356754

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

174.21

Å³

晶胞参数 a

5.0233

晶胞参数 b

5.0233

晶胞参数 c

7.9718

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

CaFe6(SiGe2)2

1.00 · 7.7%

6.00 · 46.2%

2.00 · 15.4%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-0.2862

eV/atom

校正后总能量

-85.8137

原始总能量

-85.8137

电子结构

间接带隙

0.0000

直接带隙

0.0122

费米能级态密度

7.6653

总磁矩

7.8779

μB

其他信息

原型 ID

AB2C4D6_12_spg191

分解产物

Ca(FeGe)6 Fe3Si FeSi CaGe

计算时间

2024-10-16 08:57:29.865541

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: agm020356754).

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 agm020356754
data_agm020356754
_cell_length_a     5.02331
_cell_length_b     5.02331
_cell_length_c     7.97179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.20706
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.75595 1.00000
  Fe2 Fe 0.50000 0.50000 0.24405 1.00000
  Fe3 Fe 0.00000 0.50000 0.75595 1.00000
  Fe4 Fe 0.00000 0.50000 0.24405 1.00000
  Fe5 Fe 0.50000 0.00000 0.75595 1.00000
  Fe6 Fe 0.50000 0.00000 0.24405 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.50000 1.00000
  Ge2 Ge 0.33333 0.66667 0.50000 1.00000
  Ge3 Ge 0.00000 0.00000 0.65587 1.00000
  Ge4 Ge 0.00000 0.00000 0.34413 1.00000

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