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Ce6RuPb2

Alexandria ALEX

Alex-ID: agm005669332 · 空间群: C2/m (#12)

基础信息

化学式
Ce6RuPb2
Alex-ID
agm005669332
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
483.69
ų
晶胞参数 a
6.8373
Å
晶胞参数 b
7.0232
Å
晶胞参数 c
10.0966
Å
α 角
90.00
°
β 角
93.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6RuPb2
Ce
12.00 · 66.7%
Ru
2.00 · 11.1%
Pb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.3110
eV/atom
校正后总能量
-110.1904
eV
原始总能量
-110.1904
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
35.6947
总磁矩
0.0009
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Ce2Pb Ce6Ru2Pb

计算时间

2023-07-09 12:59:31.187593

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: agm005669332).

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 agm005669332
data_agm005669332
_cell_length_a     6.83729
_cell_length_b     7.02325
_cell_length_c     10.09659
_cell_angle_alpha  90.00000
_cell_angle_beta   93.94746
_cell_angle_gamma  90.00000
_cell_volume       483.68782
_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 0.95672 0.99991 0.23395 1.00000
  Ce2 Ce 0.69994 0.74249 0.47947 1.00000
  Ce3 Ce 0.79998 0.75762 0.02054 1.00000
  Ce4 Ce 0.70002 0.25762 0.47946 1.00000
  Ce5 Ce 0.80006 0.24249 0.02053 1.00000
  Ce6 Ce 0.54328 0.49991 0.26605 1.00000
  Ce7 Ce 0.04328 0.00009 0.76605 1.00000
  Ce8 Ce 0.30006 0.25751 0.52053 1.00000
  Ce9 Ce 0.20002 0.24238 0.97946 1.00000
  Ce10 Ce 0.29998 0.74238 0.52054 1.00000
  Ce11 Ce 0.19994 0.75751 0.97947 1.00000
  Ce12 Ce 0.45672 0.50009 0.73395 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.96028 0.50005 0.73223 1.00000
  Pb2 Pb 0.53972 0.00005 0.76777 1.00000
  Pb3 Pb 0.46028 0.99995 0.23223 1.00000
  Pb4 Pb 0.03972 0.49995 0.26777 1.00000
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