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Ce6Hf8In

Alexandria ALEX

Alex-ID: agm072977960 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ce6Hf8In
Alex-ID
agm072977960
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
381.84
ų
晶胞参数 a
8.0338
Å
晶胞参数 b
8.0338
Å
晶胞参数 c
8.0338
Å
α 角
61.85
°
β 角
61.85
°
γ 角
61.85
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6Hf8In
Ce
6.00 · 40.0%
Hf
8.00 · 53.3%
In
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.2574
eV/atom
形成能
0.2050
eV/atom
校正后总能量
-114.9253
eV
原始总能量
-114.9253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.8886
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C8_68_spg148

分解产物

Ce2In Ce Hf

计算时间

2024-10-06 14:12:18.386607

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: agm072977960).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm072977960
data_agm072977960
_cell_length_a     8.03380
_cell_length_b     8.03380
_cell_length_c     8.03380
_cell_angle_alpha  61.85098
_cell_angle_beta   61.85098
_cell_angle_gamma  61.85098
_cell_volume       381.84297
_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
  Ce1 Ce 0.40273 0.83516 0.57555 1.00000
  Ce2 Ce 0.83516 0.57555 0.40273 1.00000
  Ce3 Ce 0.57555 0.40273 0.83516 1.00000
  Ce4 Ce 0.59727 0.16484 0.42445 1.00000
  Ce5 Ce 0.16484 0.42445 0.59727 1.00000
  Ce6 Ce 0.42445 0.59727 0.16484 1.00000
  Hf1 Hf 0.75710 0.75710 0.75710 1.00000
  Hf2 Hf 0.24290 0.24290 0.24290 1.00000
  Hf3 Hf 0.90633 0.09403 0.64807 1.00000
  Hf4 Hf 0.09403 0.64807 0.90633 1.00000
  Hf5 Hf 0.64807 0.90633 0.09403 1.00000
  Hf6 Hf 0.09367 0.90597 0.35193 1.00000
  Hf7 Hf 0.90597 0.35193 0.09367 1.00000
  Hf8 Hf 0.35193 0.09367 0.90597 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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