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Ce2Th3In4

Alexandria ALEX

Alex-ID: agm005668232 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Th3In4
Alex-ID
agm005668232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
255.93
ų
晶胞参数 a
4.7081
Å
晶胞参数 b
5.8500
Å
晶胞参数 c
10.5767
Å
α 角
75.09
°
β 角
90.00
°
γ 角
66.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Th3In4
Ce
2.00 · 22.2%
Th
3.00 · 33.3%
In
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0661
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-47.1322
eV
原始总能量
-47.1322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
14.8977
总磁矩
0.9471
μB

其他信息

原型 ID

A2B3C4_140_spg12

分解产物

CeTh5In6 Th3In CeIn

计算时间

2023-06-27 05:57:56.665947

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: agm005668232).

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 agm005668232
data_agm005668232
_cell_length_a     4.70812
_cell_length_b     5.84999
_cell_length_c     10.57666
_cell_angle_alpha  75.08639
_cell_angle_beta   90.00478
_cell_angle_gamma  66.27286
_cell_volume       255.92549
_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 0.33414 0.33187 0.78290 1.00000
  Ce2 Ce 0.66586 0.66813 0.21710 1.00000
  Th1 Th 0.33553 0.32886 0.43138 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.66447 0.67114 0.56862 1.00000
  In1 In 0.67082 0.65848 0.89770 1.00000
  In2 In 0.00602 0.98804 0.33169 1.00000
  In3 In 0.99398 0.01196 0.66831 1.00000
  In4 In 0.32918 0.34152 0.10230 1.00000
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