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Ce4Th2In5

Alexandria ALEX

Alex-ID: agm005669475 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce4Th2In5
Alex-ID
agm005669475
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
303.12
ų
晶胞参数 a
7.0715
Å
晶胞参数 b
7.0715
Å
晶胞参数 c
7.7730
Å
α 角
77.01
°
β 角
77.01
°
γ 角
53.69
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4Th2In5
Ce
4.00 · 36.4%
Th
2.00 · 18.2%
In
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.1166
eV/atom
校正后总能量
-53.7115
eV
原始总能量
-53.7115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
20.9369
总磁矩
2.0698
μB

其他信息

原型 ID

A2B4C5_282_spg12

分解产物

CeTh5In6 Th3In CeIn

计算时间

2023-06-21 17:26:34.807388

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: agm005669475).

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 agm005669475
data_agm005669475
_cell_length_a     7.07147
_cell_length_b     7.07147
_cell_length_c     7.77299
_cell_angle_alpha  77.01059
_cell_angle_beta   77.01061
_cell_angle_gamma  53.68941
_cell_volume       303.11507
_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 0.36964 0.36964 0.48879 1.00000
  Ce2 Ce 0.63036 0.63036 0.51121 1.00000
  Ce3 Ce 0.72933 0.72933 0.77595 1.00000
  Ce4 Ce 0.27067 0.27067 0.22405 1.00000
  Th1 Th 0.17485 0.17485 0.77264 1.00000
  Th2 Th 0.82515 0.82515 0.22736 1.00000
  In1 In 0.66787 0.20769 0.84415 1.00000
  In2 In 0.33213 0.79231 0.15585 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.20769 0.66787 0.84415 1.00000
  In5 In 0.79231 0.33213 0.15585 1.00000
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