Ge6PtRh

Alexandria ALEX

Alex-ID: agm003762099 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ge6PtRh

Alex-ID

agm003762099

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

152.22

Å³

晶胞参数 a

6.0935

晶胞参数 b

6.3647

晶胞参数 c

7.4811

α 角

55.75

β 角

54.77

γ 角

41.44

组成

元素组成（原子分数）

组成信息

化学式

Ge6PtRh

6.00 · 75.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.1221

eV/atom

形成能

-0.1399

eV/atom

校正后总能量

-42.2627

原始总能量

-42.2627

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9961

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6_385_spg2

分解产物

Ge7Rh3 Ge3Pt2 Ge

计算时间

2022-04-20 02:29:38.304733

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: agm003762099).

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 agm003762099
data_agm003762099
_cell_length_a     6.09346
_cell_length_b     6.36474
_cell_length_c     7.48114
_cell_angle_alpha  55.75117
_cell_angle_beta   54.76828
_cell_angle_gamma  41.43662
_cell_volume       152.21724
_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
  Ge1 Ge 0.01960 0.46289 0.77084 1.00000
  Ge2 Ge 0.84594 0.97573 0.76269 1.00000
  Ge3 Ge 0.49924 0.23469 0.34801 1.00000
  Ge4 Ge 0.15406 0.02427 0.23731 1.00000
  Ge5 Ge 0.98040 0.53711 0.22916 1.00000
  Ge6 Ge 0.50076 0.76531 0.65199 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000

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