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CdGaPt

Alexandria ALEX

Alex-ID: agm005663560 · 空间群: C2/m (#12)

基础信息

化学式
CdGaPt
Alex-ID
agm005663560
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
109.07
ų
晶胞参数 a
3.5750
Å
晶胞参数 b
4.7175
Å
晶胞参数 c
7.7562
Å
α 角
64.70
°
β 角
76.68
°
γ 角
67.73
°

组成

元素组成(原子分数)
组成信息
化学式
CdGaPt
Cd
2.00 · 33.3%
Ga
2.00 · 33.3%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-0.3927
eV/atom
校正后总能量
-22.4378
eV
原始总能量
-22.4378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1044
eV
费米能级态密度
1.7209
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7763_spg12

分解产物

Cd2GaPt GaPt

计算时间

2023-06-17 09:00:19.102716

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: agm005663560).

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 agm005663560
data_agm005663560
_cell_length_a     3.57503
_cell_length_b     4.71751
_cell_length_c     7.75616
_cell_angle_alpha  64.69569
_cell_angle_beta   76.67563
_cell_angle_gamma  67.73381
_cell_volume       109.07279
_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
  Cd1 Cd 0.84144 0.21773 0.09939 1.00000
  Cd2 Cd 0.15856 0.78227 0.90061 1.00000
  Ga1 Ga 0.37740 0.83716 0.40804 1.00000
  Ga2 Ga 0.62260 0.16284 0.59196 1.00000
  Pt1 Pt 0.89465 0.52434 0.68635 1.00000
  Pt2 Pt 0.10535 0.47566 0.31365 1.00000
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