Gd5(FeB3)2

Alexandria ALEX

Alex-ID: agm005287380 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Gd5(FeB3)2

Alex-ID

agm005287380

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

198.11

Å³

晶胞参数 a

8.3898

晶胞参数 b

8.3898

晶胞参数 c

8.3898

α 角

37.70

β 角

37.70

γ 角

37.70

组成

元素组成（原子分数）

组成信息

化学式

Gd5(FeB3)2

5.00 · 38.5%

2.00 · 15.4%

6.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4697

eV/atom

校正后总能量

-133.5006

原始总能量

-133.5005

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2126

总磁矩

6.3484

μB

其他信息

原型 ID

A2B5C6_12_spg166

分解产物

Gd5(FeB3)2

计算时间

2023-05-06 13:02:30.128949

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: agm005287380).

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 agm005287380
data_agm005287380
_cell_length_a     8.38976
_cell_length_b     8.38976
_cell_length_c     8.38976
_cell_angle_alpha  37.69777
_cell_angle_beta   37.69777
_cell_angle_gamma  37.69777
_cell_volume       198.10720
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.25117 0.25117 0.25117 1.00000
  Gd3 Gd 0.74883 0.74883 0.74883 1.00000
  Gd4 Gd 0.41652 0.41652 0.41652 1.00000
  Gd5 Gd 0.58348 0.58348 0.58348 1.00000
  Fe1 Fe 0.11811 0.11811 0.11811 1.00000
  Fe2 Fe 0.88189 0.88189 0.88189 1.00000
  B1 B 0.50000 0.16776 0.83224 1.00000
  B2 B 0.16776 0.83224 0.50000 1.00000
  B3 B 0.83224 0.50000 0.16776 1.00000
  B4 B 0.83224 0.16776 0.50000 1.00000
  B5 B 0.16776 0.50000 0.83224 1.00000
  B6 B 0.50000 0.83224 0.16776 1.00000

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