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Ce3Cd2In3

Alexandria ALEX

Alex-ID: agm005574009 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce3Cd2In3
Alex-ID
agm005574009
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
427.36
ų
晶胞参数 a
4.9257
Å
晶胞参数 b
5.9865
Å
晶胞参数 c
15.9006
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.29
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Cd2In3
Ce
6.00 · 37.5%
Cd
4.00 · 25.0%
In
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0686
eV/atom
形成能
-0.2531
eV/atom
校正后总能量
-59.9656
eV
原始总能量
-59.9656
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
33.7889
总磁矩
5.8599
μB

其他信息

原型 ID

A2B3C3_158_spg63

分解产物

Ce3(Cd2In)2 CeIn3 CeIn

计算时间

2023-06-05 15:17:08.167587

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: agm005574009).

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 agm005574009
data_agm005574009
_cell_length_a     4.92573
_cell_length_b     5.98650
_cell_length_c     15.90055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.29299
_cell_volume       427.35668
_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 0.62432 0.24864 0.02808 1.00000
  Ce2 Ce 0.37568 0.75136 0.52808 1.00000
  Ce3 Ce 0.62432 0.24864 0.47192 1.00000
  Ce4 Ce 0.37568 0.75136 0.97192 1.00000
  Ce5 Ce 0.46792 0.93585 0.25000 1.00000
  Ce6 Ce 0.53208 0.06415 0.75000 1.00000
  Cd1 Cd 0.80747 0.61495 0.65383 1.00000
  Cd2 Cd 0.19253 0.38505 0.15383 1.00000
  Cd3 Cd 0.80747 0.61495 0.84617 1.00000
  Cd4 Cd 0.19253 0.38505 0.34617 1.00000
  In1 In 0.93271 0.86542 0.09840 1.00000
  In2 In 0.06729 0.13458 0.59840 1.00000
  In3 In 0.93271 0.86542 0.40160 1.00000
  In4 In 0.06729 0.13458 0.90160 1.00000
  In5 In 0.76412 0.52824 0.25000 1.00000
  In6 In 0.23588 0.47176 0.75000 1.00000
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