La2Ge7Pt12

Alexandria ALEX

Alex-ID: agm030497898 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

La2Ge7Pt12

Alex-ID

agm030497898

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

370.78

Å³

晶胞参数 a

4.1132

晶胞参数 b

10.1935

晶胞参数 c

10.2045

α 角

60.07

β 角

89.86

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

La2Ge7Pt12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0118

eV/atom

形成能

-0.6627

eV/atom

校正后总能量

-129.1487

原始总能量

-129.1487

电子结构

间接带隙

0.0000

直接带隙

0.0066

费米能级态密度

8.4135

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_53_spg147

分解产物

LaGePt3 LaPt5 GePt

计算时间

2025-03-11 06:07:32

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: agm030497898).

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 agm030497898
data_agm030497898
_cell_length_a     4.11317
_cell_length_b     10.19354
_cell_length_c     10.20455
_cell_angle_alpha  60.06726
_cell_angle_beta   89.86358
_cell_angle_gamma  89.92823
_cell_volume       370.78222
_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
  La1 La 0.26003 0.83313 0.83318 1.00000
  La2 La 0.73997 0.16687 0.16682 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.76528 0.78731 0.61334 1.00000
  Ge3 Ge 0.76502 0.09864 0.78764 1.00000
  Ge4 Ge 0.76314 0.61350 0.09886 1.00000
  Ge5 Ge 0.23472 0.21269 0.38666 1.00000
  Ge6 Ge 0.23498 0.90136 0.21236 1.00000
  Ge7 Ge 0.23686 0.38650 0.90114 1.00000
  Pt1 Pt 0.24903 0.94875 0.43155 1.00000
  Pt2 Pt 0.24897 0.11966 0.94893 1.00000
  Pt3 Pt 0.24787 0.43135 0.11988 1.00000
  Pt4 Pt 0.27531 0.61629 0.64238 1.00000
  Pt5 Pt 0.27487 0.24096 0.61702 1.00000
  Pt6 Pt 0.27191 0.64251 0.24091 1.00000
  Pt7 Pt 0.72513 0.75904 0.38298 1.00000
  Pt8 Pt 0.72809 0.35749 0.75909 1.00000
  Pt9 Pt 0.72469 0.38371 0.35762 1.00000
  Pt10 Pt 0.75097 0.05125 0.56845 1.00000
  Pt11 Pt 0.75103 0.88034 0.05107 1.00000
  Pt12 Pt 0.75213 0.56865 0.88012 1.00000

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