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Ce6ThSn4

Alexandria ALEX

Alex-ID: agm003661746 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ce6ThSn4
Alex-ID
agm003661746
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
383.75
ų
晶胞参数 a
8.0370
Å
晶胞参数 b
8.0370
Å
晶胞参数 c
8.0370
Å
α 角
96.03
°
β 角
116.58
°
γ 角
116.58
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6ThSn4
Ce
6.00 · 54.5%
Th
1.00 · 9.1%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3623
eV/atom
形成能
-0.1616
eV/atom
校正后总能量
-60.8147
eV
原始总能量
-60.8147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
36.4807
总磁矩
7.2378
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Ce5Sn4 Ce3Sn Th5Sn4

计算时间

2022-04-26 12:58:55.869194

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: agm003661746).

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 agm003661746
data_agm003661746
_cell_length_a     8.03698
_cell_length_b     8.03698
_cell_length_c     8.03698
_cell_angle_alpha  96.03054
_cell_angle_beta   116.58152
_cell_angle_gamma  116.58152
_cell_volume       383.74874
_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 0.00000 0.78634 0.55554 1.00000
  Ce2 Ce 0.00000 0.55554 0.78634 1.00000
  Ce3 Ce 0.76920 0.21366 0.21366 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.23080 0.44446 0.44446 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17128 0.64106 1.00000
  Sn2 Sn 0.53022 0.35894 0.35894 1.00000
  Sn3 Sn 1.00000 0.64106 0.17128 1.00000
  Sn4 Sn 0.46978 0.82872 0.82872 1.00000
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