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Ce6Th5

Alexandria ALEX

Alex-ID: agm029610596 · 空间群: C2/m (#12)

基础信息

化学式
Ce6Th5
Alex-ID
agm029610596
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
321.88
ų
晶胞参数 a
9.1206
Å
晶胞参数 b
9.1206
Å
晶胞参数 c
7.7742
Å
α 角
74.64
°
β 角
105.36
°
γ 角
148.82
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6Th5
Ce
6.00 · 54.5%
Th
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
0.0173
eV/atom
校正后总能量
-72.5247
eV
原始总能量
-72.5247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
21.0112
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6_73_spg12

分解产物

Ce3Th CeTh3

计算时间

2025-02-01 22:33:00

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: agm029610596).

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 agm029610596
data_agm029610596
_cell_length_a     9.12057
_cell_length_b     9.12057
_cell_length_c     7.77416
_cell_angle_alpha  74.64180
_cell_angle_beta   105.35820
_cell_angle_gamma  148.82311
_cell_volume       321.87652
_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 0.77260 0.22740 0.35983 1.00000
  Ce2 Ce 0.22740 0.77260 0.64017 1.00000
  Ce3 Ce 0.68250 0.31750 0.91097 1.00000
  Ce4 Ce 0.04591 0.95409 0.72795 1.00000
  Ce5 Ce 0.31750 0.68250 0.08903 1.00000
  Ce6 Ce 0.95409 0.04591 0.27205 1.00000
  Th1 Th 0.59256 0.40744 0.45888 1.00000
  Th2 Th 0.40744 0.59256 0.54112 1.00000
  Th3 Th 0.13793 0.86207 0.18394 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.86207 0.13793 0.81606 1.00000
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