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CeCdSnPt3

Alexandria ALEX

Alex-ID: agm005042829 · 空间群: Cmcm (#63)

基础信息

化学式
CeCdSnPt3
Alex-ID
agm005042829
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
267.80
ų
晶胞参数 a
7.4987
Å
晶胞参数 b
5.7524
Å
晶胞参数 c
6.8423
Å
α 角
114.86
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeCdSnPt3
Ce
2.00 · 16.7%
Cd
2.00 · 16.7%
Sn
2.00 · 16.7%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2942
eV/atom
形成能
-0.4529
eV/atom
校正后总能量
-63.6832
eV
原始总能量
-63.6832
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
11.2119
总磁矩
0.9859
μB

其他信息

原型 ID

ABCD3_372_spg63

分解产物

Cd4Pt CeSnPt2 CdSnPt CeCdPt4

计算时间

2022-07-05 14:11:47.183228

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: agm005042829).

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 agm005042829
data_agm005042829
_cell_length_a     7.49866
_cell_length_b     5.75239
_cell_length_c     6.84232
_cell_angle_alpha  114.85690
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.80312
_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 0.75000 0.35483 0.70966 1.00000
  Ce2 Ce 0.25000 0.64517 0.29034 1.00000
  Cd1 Cd 0.25000 0.89869 0.79738 1.00000
  Cd2 Cd 0.75000 0.10131 0.20262 1.00000
  Sn1 Sn 0.25000 0.36009 0.72018 1.00000
  Sn2 Sn 0.75000 0.63991 0.27982 1.00000
  Pt1 Pt 0.25000 0.14583 0.29165 1.00000
  Pt2 Pt 0.00000 0.26028 1.00000 1.00000
  Pt3 Pt 0.50000 0.73972 0.00000 1.00000
  Pt4 Pt 0.50000 0.26028 1.00000 1.00000
  Pt5 Pt 0.00000 0.73972 0.00000 1.00000
  Pt6 Pt 0.75000 0.85417 0.70835 1.00000
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