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Cs3Cd3Pt2

Alexandria ALEX

Alex-ID: agm009797697 · 空间群: Cmcm (#63)

基础信息

化学式
Cs3Cd3Pt2
Alex-ID
agm009797697
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
608.20
ų
晶胞参数 a
7.2327
Å
晶胞参数 b
7.2327
Å
晶胞参数 c
18.7156
Å
α 角
90.00
°
β 角
90.00
°
γ 角
141.59
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Cd3Pt2
Cs
6.00 · 37.5%
Cd
6.00 · 37.5%
Pt
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-0.0975
eV/atom
校正后总能量
-36.5923
eV
原始总能量
-36.5923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9612
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_180_spg63

分解产物

CsCd3Pt2 Cs

计算时间

2024-03-23 23:02:09.261082

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: agm009797697).

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 agm009797697
data_agm009797697
_cell_length_a     7.23270
_cell_length_b     7.23270
_cell_length_c     18.71555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.59482
_cell_volume       608.20309
_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
  Cs1 Cs 0.16077 0.83923 0.91054 1.00000
  Cs2 Cs 0.83923 0.16077 0.41054 1.00000
  Cs3 Cs 0.16077 0.83923 0.58946 1.00000
  Cs4 Cs 0.83923 0.16077 0.08946 1.00000
  Cs5 Cs 0.48755 0.51245 0.75000 1.00000
  Cs6 Cs 0.51245 0.48755 0.25000 1.00000
  Cd1 Cd 0.42984 0.57016 0.93823 1.00000
  Cd2 Cd 0.57016 0.42984 0.43823 1.00000
  Cd3 Cd 0.42984 0.57016 0.56177 1.00000
  Cd4 Cd 0.57016 0.42984 0.06177 1.00000
  Cd5 Cd 0.78355 0.21645 0.75000 1.00000
  Cd6 Cd 0.21645 0.78355 0.25000 1.00000
  Pt1 Pt 0.12649 0.87351 0.38102 1.00000
  Pt2 Pt 0.87351 0.12649 0.88102 1.00000
  Pt3 Pt 0.12649 0.87351 0.11898 1.00000
  Pt4 Pt 0.87351 0.12649 0.61898 1.00000
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