La2Ge7Pt12

Alexandria ALEX

Alex-ID: agm005658409 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

La2Ge7Pt12

Alex-ID

agm005658409

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

369.63

Å³

晶胞参数 a

4.1116

晶胞参数 b

10.1886

晶胞参数 c

10.1886

α 角

120.00

β 角

90.00

γ 角

90.00

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

0.0243

eV/atom

形成能

-0.6502

eV/atom

校正后总能量

-128.8874

原始总能量

-128.8874

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.2815

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_14_spg174

分解产物

LaGePt3 LaPt5 GePt

计算时间

2023-06-21 07:33:24.511287

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: agm005658409).

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 agm005658409
data_agm005658409
_cell_length_a     4.11157
_cell_length_b     10.18862
_cell_length_c     10.18862
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99998
_cell_volume       369.63185
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.07105 0.79138 1.00000
  Ge3 Ge 1.00000 0.72034 0.92895 1.00000
  Ge4 Ge 1.00000 0.20862 0.27966 1.00000
  Ge5 Ge 0.50000 0.64117 0.56992 1.00000
  Ge6 Ge 0.50000 0.92875 0.35883 1.00000
  Ge7 Ge 0.50000 0.43008 0.07125 1.00000
  Pt1 Pt 0.50000 0.89879 0.59511 1.00000
  Pt2 Pt 0.50000 0.69632 0.10121 1.00000
  Pt3 Pt 0.50000 0.40489 0.30368 1.00000
  Pt4 Pt 0.50000 0.23328 0.79301 1.00000
  Pt5 Pt 0.50000 0.55973 0.76672 1.00000
  Pt6 Pt 0.50000 0.20699 0.44027 1.00000
  Pt7 Pt 0.00000 0.05501 0.53075 1.00000
  Pt8 Pt 0.00000 0.47574 0.94499 1.00000
  Pt9 Pt 1.00000 0.46925 0.52426 1.00000
  Pt10 Pt 0.00000 0.80191 0.73155 1.00000
  Pt11 Pt 0.00000 0.92964 0.19809 1.00000
  Pt12 Pt 1.00000 0.26845 0.07036 1.00000

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