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Ce17Th

Alexandria ALEX

Alex-ID: agm064487585 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce17Th
Alex-ID
agm064487585
元素数
2
位点数
18
空间群
P4/mmm (#123)
晶系
tetragonal
体积
475.21
ų
晶胞参数 a
10.0497
Å
晶胞参数 b
10.0497
Å
晶胞参数 c
4.7052
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce17Th
Ce
17.00 · 94.4%
Th
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
0.0081
eV/atom
校正后总能量
-108.1528
eV
原始总能量
-108.1528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
41.3648
总磁矩
0.0000
μB

其他信息

原型 ID

AB17_2_spg123

分解产物

Ce3Th Ce

计算时间

2024-09-13 11:01:11.530326

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: agm064487585).

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 agm064487585
data_agm064487585
_cell_length_a     10.04974
_cell_length_b     10.04974
_cell_length_c     4.70518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.21035
_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 0.83081 0.83081 0.50000 1.00000
  Ce2 Ce 0.16919 0.16919 0.50000 1.00000
  Ce3 Ce 0.66614 0.66614 0.00000 1.00000
  Ce4 Ce 0.33386 0.33386 0.00000 1.00000
  Ce5 Ce 0.33595 0.00000 0.00000 1.00000
  Ce6 Ce 0.00000 0.66405 0.00000 1.00000
  Ce7 Ce 0.00000 0.33595 0.00000 1.00000
  Ce8 Ce 0.66405 0.00000 0.00000 1.00000
  Ce9 Ce 0.50000 0.83294 0.50000 1.00000
  Ce10 Ce 0.83294 0.50000 0.50000 1.00000
  Ce11 Ce 0.16706 0.50000 0.50000 1.00000
  Ce12 Ce 0.50000 0.16706 0.50000 1.00000
  Ce13 Ce 0.50000 0.50000 0.50000 1.00000
  Ce14 Ce 0.16919 0.83081 0.50000 1.00000
  Ce15 Ce 0.83081 0.16919 0.50000 1.00000
  Ce16 Ce 0.66614 0.33386 0.00000 1.00000
  Ce17 Ce 0.33386 0.66614 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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