Pr2Ge6Pt

Alexandria ALEX

Alex-ID: agm005258564 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Pr2Ge6Pt

Alex-ID

agm005258564

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

196.77

Å³

晶胞参数 a

11.3894

晶胞参数 b

11.3894

晶胞参数 c

4.2252

α 角

90.00

β 角

90.00

γ 角

158.96

组成

元素组成（原子分数）

组成信息

化学式

Pr2Ge6Pt

2.00 · 22.2%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0650

eV/atom

形成能

-0.5529

eV/atom

校正后总能量

-48.3359

原始总能量

-48.3359

电子结构

间接带隙

0.0000

直接带隙

0.1531

费米能级态密度

3.8651

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_158_spg38

分解产物

PrGe2Pt Pr4Ge7 Ge

计算时间

2023-04-21 03:04:58.528538

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: agm005258564).

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 agm005258564
data_agm005258564
_cell_length_a     11.38943
_cell_length_b     11.38943
_cell_length_c     4.22523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.96109
_cell_volume       196.76655
_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
  Pr1 Pr 0.77866 0.22134 0.50000 1.00000
  Pr2 Pr 0.11534 0.88466 0.50000 1.00000
  Ge1 Ge 0.49506 0.50494 0.50000 1.00000
  Ge2 Ge 0.38299 0.61701 0.50000 1.00000
  Ge3 Ge 0.99381 0.00619 0.00000 1.00000
  Ge4 Ge 0.88165 0.11835 0.00000 1.00000
  Ge5 Ge 0.66713 0.33287 0.00000 1.00000
  Ge6 Ge 0.23561 0.76439 0.00000 1.00000
  Pt1 Pt 0.55675 0.44325 0.00000 1.00000

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