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Ce6Ni2Au

Alexandria ALEX

Alex-ID: agm005803207 · 空间群: Immm (#71)

基础信息

化学式
Ce6Ni2Au
Alex-ID
agm005803207
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
417.36
ų
晶胞参数 a
8.3070
Å
晶胞参数 b
8.3068
Å
晶胞参数 c
8.3068
Å
α 角
97.57
°
β 角
108.17
°
γ 角
123.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6Ni2Au
Ce
12.00 · 66.7%
Ni
4.00 · 22.2%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1060
eV/atom
形成能
-0.2090
eV/atom
校正后总能量
-104.6580
eV
原始总能量
-104.6580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
47.2114
总磁矩
4.4109
μB

其他信息

原型 ID

AB2C6_1464_spg71

分解产物

CeNi Ce CeAu

计算时间

2023-07-09 00:58:21.957636

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: agm005803207).

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 agm005803207
data_agm005803207
_cell_length_a     8.30702
_cell_length_b     8.30682
_cell_length_c     8.30682
_cell_angle_alpha  97.57483
_cell_angle_beta   108.17007
_cell_angle_gamma  123.80169
_cell_volume       417.36334
_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 0.49899 0.70780 0.79119 1.00000
  Ce2 Ce 0.50101 0.29220 0.20881 1.00000
  Ce3 Ce 0.08339 0.29220 0.79118 1.00000
  Ce4 Ce 0.91661 0.70780 0.20882 1.00000
  Ce5 Ce 0.80784 0.75977 0.56762 1.00000
  Ce6 Ce 0.19216 0.24023 0.43238 1.00000
  Ce7 Ce 0.19216 0.75978 0.95194 1.00000
  Ce8 Ce 0.80784 0.24022 0.04806 1.00000
  Ce9 Ce 0.73500 0.43762 0.70262 1.00000
  Ce10 Ce 0.26500 0.56238 0.29738 1.00000
  Ce11 Ce 0.26500 0.96761 0.70262 1.00000
  Ce12 Ce 0.73500 0.03239 0.29738 1.00000
  Ni1 Ni 0.50000 0.38483 0.88483 1.00000
  Ni2 Ni 0.50000 0.61517 0.11517 1.00000
  Ni3 Ni 0.62735 1.00000 0.62735 1.00000
  Ni4 Ni 0.37265 0.00000 0.37265 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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