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Ca2Ge4Pt3

Alexandria ALEX

Alex-ID: agm005659998 · 空间群: Cmce (#64)

基础信息

化学式
Ca2Ge4Pt3
Alex-ID
agm005659998
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
335.43
ų
晶胞参数 a
5.6766
Å
晶胞参数 b
7.6900
Å
晶胞参数 c
8.1915
Å
α 角
90.00
°
β 角
110.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Ge4Pt3
Ca
4.00 · 22.2%
Ge
8.00 · 44.4%
Pt
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0753
eV/atom
形成能
-0.6813
eV/atom
校正后总能量
-93.7383
eV
原始总能量
-93.7383
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
8.5813
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Ca3(Ge3Pt2)2 Ca(GePt)2

计算时间

2023-06-26 18:39:11.758046

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: agm005659998).

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 agm005659998
data_agm005659998
_cell_length_a     5.67657
_cell_length_b     7.69000
_cell_length_c     8.19149
_cell_angle_alpha  90.00000
_cell_angle_beta   110.27289
_cell_angle_gamma  90.00000
_cell_volume       335.43052
_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 0.10715 0.59132 0.21431 1.00000
  Ca2 Ca 0.89285 0.40868 0.78569 1.00000
  Ca3 Ca 0.39285 0.09132 0.78569 1.00000
  Ca4 Ca 0.60715 0.90868 0.21431 1.00000
  Ge1 Ge 0.68828 0.75000 0.87656 1.00000
  Ge2 Ge 0.81172 0.25000 0.12344 1.00000
  Ge3 Ge 0.31172 0.25000 0.12344 1.00000
  Ge4 Ge 0.18828 0.75000 0.87656 1.00000
  Ge5 Ge 0.18174 0.97242 0.36348 1.00000
  Ge6 Ge 0.81826 0.02758 0.63652 1.00000
  Ge7 Ge 0.31826 0.47242 0.63652 1.00000
  Ge8 Ge 0.68174 0.52758 0.36348 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.52295 0.75000 0.54591 1.00000
  Pt4 Pt 0.97705 0.25000 0.45409 1.00000
  Pt5 Pt 0.47705 0.25000 0.45409 1.00000
  Pt6 Pt 0.02295 0.75000 0.54591 1.00000
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