Ca4Ge9Pt7

Alexandria ALEX

Alex-ID: agm008596259 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ca4Ge9Pt7

Alex-ID

agm008596259

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

389.64

Å³

晶胞参数 a

8.6135

晶胞参数 b

8.6135

晶胞参数 c

6.1549

α 角

68.86

β 角

68.86

γ 角

92.26

组成

元素组成（原子分数）

组成信息

化学式

Ca4Ge9Pt7

4.00 · 20.0%

9.00 · 45.0%

7.00 · 35.0%

能量与稳定性

凸包上方能量

0.0237

eV/atom

形成能

-0.7087

eV/atom

校正后总能量

-106.3538

原始总能量

-106.3538

电子结构

间接带隙

0.0000

直接带隙

0.0865

费米能级态密度

6.7861

总磁矩

0.0000

μB

其他信息

原型 ID

A4B7C9_4_spg5

分解产物

Ca2Ge5Pt3 Ca(GePt)2

计算时间

2024-04-06 19:49:14

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: agm008596259).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008596259
data_agm008596259
_cell_length_a     8.61353
_cell_length_b     8.61353
_cell_length_c     6.15493
_cell_angle_alpha  68.85855
_cell_angle_beta   68.85855
_cell_angle_gamma  92.25603
_cell_volume       389.64020
_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 0.37919 0.11239 0.50339 1.00000
  Ca2 Ca 0.63973 0.90009 0.97414 1.00000
  Ca3 Ca 0.88761 0.62081 0.49661 1.00000
  Ca4 Ca 0.09991 0.36027 0.02586 1.00000
  Ge1 Ge 0.55296 0.77085 0.58571 1.00000
  Ge2 Ge 0.46269 0.25523 0.89271 1.00000
  Ge3 Ge 0.22915 0.44704 0.41429 1.00000
  Ge4 Ge 0.74477 0.53731 0.10729 1.00000
  Ge5 Ge 0.00800 0.99200 0.50000 1.00000
  Ge6 Ge 0.01368 0.98632 0.00000 1.00000
  Ge7 Ge 0.26897 0.73103 0.50000 1.00000
  Ge8 Ge 0.26718 0.73282 0.00000 1.00000
  Ge9 Ge 0.73348 0.26652 0.00000 1.00000
  Pt1 Pt 0.77363 0.02341 0.34644 1.00000
  Pt2 Pt 0.26268 0.97951 0.13138 1.00000
  Pt3 Pt 0.97659 0.22637 0.65356 1.00000
  Pt4 Pt 0.02049 0.73732 0.86862 1.00000
  Pt5 Pt 0.48308 0.51692 0.00000 1.00000
  Pt6 Pt 0.48335 0.51665 0.50000 1.00000
  Pt7 Pt 0.71285 0.28715 0.50000 1.00000

获取直接链接