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Ce5TcRu2

Alexandria ALEX

Alex-ID: agm003473006 · 空间群: Cmcm (#63)

基础信息

化学式
Ce5TcRu2
Alex-ID
agm003473006
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
455.37
ų
晶胞参数 a
5.4115
Å
晶胞参数 b
6.7254
Å
晶胞参数 c
13.6671
Å
α 角
90.00
°
β 角
90.00
°
γ 角
113.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5TcRu2
Ce
10.00 · 62.5%
Tc
2.00 · 12.5%
Ru
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1869
eV/atom
形成能
-0.0802
eV/atom
校正后总能量
-118.4575
eV
原始总能量
-118.4575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
40.5951
总磁矩
4.8108
μB

其他信息

原型 ID

AB2C5_412_spg63

分解产物

Ce4Ru3 Ce16Ru9 Ce2Tc

计算时间

2022-02-23 07:45:05.386216

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: agm003473006).

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 agm003473006
data_agm003473006
_cell_length_a     5.41146
_cell_length_b     6.72537
_cell_length_c     13.66709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.72313
_cell_volume       455.37079
_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 0.95209 0.90418 0.87705 1.00000
  Ce2 Ce 0.95209 0.90418 0.62295 1.00000
  Ce3 Ce 0.34046 0.68092 0.43424 1.00000
  Ce4 Ce 0.34046 0.68092 0.06576 1.00000
  Ce5 Ce 0.73396 0.46792 0.25000 1.00000
  Ce6 Ce 0.26604 0.53208 0.75000 1.00000
  Ce7 Ce 0.65954 0.31908 0.56576 1.00000
  Ce8 Ce 0.65954 0.31908 0.93424 1.00000
  Ce9 Ce 0.04791 0.09582 0.12295 1.00000
  Ce10 Ce 0.04791 0.09582 0.37705 1.00000
  Tc1 Tc 0.80652 0.61303 0.75000 1.00000
  Tc2 Tc 0.19348 0.38697 0.25000 1.00000
  Ru1 Ru 0.85158 0.70316 0.43652 1.00000
  Ru2 Ru 0.85158 0.70316 0.06348 1.00000
  Ru3 Ru 0.14842 0.29684 0.56348 1.00000
  Ru4 Ru 0.14842 0.29684 0.93652 1.00000
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