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Ce8Pt2Au

Alexandria ALEX

Alex-ID: agm003526953 · 空间群: C2/m (#12)

基础信息

化学式
Ce8Pt2Au
Alex-ID
agm003526953
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
282.13
ų
晶胞参数 a
5.3518
Å
晶胞参数 b
6.3124
Å
晶胞参数 c
9.1270
Å
α 角
106.09
°
β 角
107.05
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Pt2Au
Ce
8.00 · 72.7%
Pt
2.00 · 18.2%
Au
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0728
eV/atom
形成能
-0.4312
eV/atom
校正后总能量
-67.6675
eV
原始总能量
-67.6675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
31.2270
总磁矩
3.6624
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

CePt Ce CeAu

计算时间

2022-03-13 23:23:40.334310

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: agm003526953).

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 agm003526953
data_agm003526953
_cell_length_a     5.35178
_cell_length_b     6.31242
_cell_length_c     9.12699
_cell_angle_alpha  106.08713
_cell_angle_beta   107.04867
_cell_angle_gamma  90.00000
_cell_volume       282.13156
_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 0.40370 0.51290 0.80739 1.00000
  Ce2 Ce 0.68158 0.96925 0.36316 1.00000
  Ce3 Ce 0.78868 0.71214 0.57735 1.00000
  Ce4 Ce 0.98625 0.22151 0.97249 1.00000
  Ce5 Ce 0.21132 0.28786 0.42265 1.00000
  Ce6 Ce 0.31842 0.03075 0.63684 1.00000
  Ce7 Ce 0.59630 0.48710 0.19261 1.00000
  Ce8 Ce 0.01376 0.77849 0.02751 1.00000
  Pt1 Pt 0.84029 0.32069 0.68058 1.00000
  Pt2 Pt 0.15971 0.67931 0.31942 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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