导航

HEAS Data Platform · 材料科学计算数据库

Ce3Th5In

Alexandria ALEX

Alex-ID: agm003564580 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3Th5In
Alex-ID
agm003564580
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
603.37
ų
晶胞参数 a
7.2630
Å
晶胞参数 b
7.2630
Å
晶胞参数 c
12.1595
Å
α 角
78.79
°
β 角
78.79
°
γ 角
76.09
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Th5In
Ce
6.00 · 33.3%
Th
10.00 · 55.6%
In
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.5395
eV/atom
形成能
0.4374
eV/atom
校正后总能量
-107.4939
eV
原始总能量
-107.4939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
41.6466
总磁矩
-3.1685
μB

其他信息

原型 ID

AB3C5_196_spg12

分解产物

CeTh3 Ce2In CeIn

计算时间

2022-03-29 15:19:48.326385

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: agm003564580).

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 agm003564580
data_agm003564580
_cell_length_a     7.26301
_cell_length_b     7.26301
_cell_length_c     12.15946
_cell_angle_alpha  78.79384
_cell_angle_beta   78.79384
_cell_angle_gamma  76.09163
_cell_volume       603.36564
_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 0.58027 0.58027 0.77735 1.00000
  Ce2 Ce 0.73772 0.73772 0.56623 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ce5 Ce 0.41973 0.41973 0.22265 1.00000
  Ce6 Ce 0.26228 0.26228 0.43377 1.00000
  Th1 Th 0.96770 0.34570 0.21983 1.00000
  Th2 Th 0.30881 0.69119 0.00000 1.00000
  Th3 Th 0.73573 0.73573 0.04952 1.00000
  Th4 Th 0.58474 0.58474 0.37095 1.00000
  Th5 Th 0.41526 0.41526 0.62905 1.00000
  Th6 Th 0.26427 0.26427 0.95048 1.00000
  Th7 Th 0.34570 0.96770 0.21983 1.00000
  Th8 Th 0.69119 0.30881 0.00000 1.00000
  Th9 Th 0.03230 0.65430 0.78017 1.00000
  Th10 Th 0.65430 0.03230 0.78017 1.00000
  In1 In 0.12141 0.12141 0.72498 1.00000
  In2 In 0.87859 0.87859 0.27502 1.00000
获取直接链接