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Ca3Cd3Pt2

Alexandria ALEX

Alex-ID: agm009015752 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ca3Cd3Pt2
Alex-ID
agm009015752
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
395.58
ų
晶胞参数 a
5.7442
Å
晶胞参数 b
5.7442
Å
晶胞参数 c
17.6604
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.25
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Cd3Pt2
Ca
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
0.0455
eV/atom
形成能
-0.5877
eV/atom
校正后总能量
-51.3082
eV
原始总能量
-51.3082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
8.3137
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1466_spg15

分解产物

Ca2CdPt2 CaCd2

计算时间

2024-05-09 11:28:30.492806

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: agm009015752).

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 agm009015752
data_agm009015752
_cell_length_a     5.74423
_cell_length_b     5.74423
_cell_length_c     17.66035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.24642
_cell_volume       395.58052
_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
  Ca1 Ca 0.06029 0.93971 0.88967 1.00000
  Ca2 Ca 0.93971 0.06029 0.38967 1.00000
  Ca3 Ca 0.06029 0.93971 0.61033 1.00000
  Ca4 Ca 0.93971 0.06029 0.11033 1.00000
  Ca5 Ca 0.33539 0.66461 0.75000 1.00000
  Ca6 Ca 0.66461 0.33539 0.25000 1.00000
  Cd1 Cd 0.35356 0.64644 0.97207 1.00000
  Cd2 Cd 0.64644 0.35356 0.47207 1.00000
  Cd3 Cd 0.35356 0.64644 0.52793 1.00000
  Cd4 Cd 0.64644 0.35356 0.02793 1.00000
  Cd5 Cd 0.62306 0.37694 0.75000 1.00000
  Cd6 Cd 0.37694 0.62306 0.25000 1.00000
  Pt1 Pt 0.23201 0.76799 0.37858 1.00000
  Pt2 Pt 0.76799 0.23201 0.87858 1.00000
  Pt3 Pt 0.23201 0.76799 0.12142 1.00000
  Pt4 Pt 0.76799 0.23201 0.62142 1.00000
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