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Pr2Ge2HPt2

Alexandria ALEX

Alex-ID: agm006674151 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Ge2HPt2
Alex-ID
agm006674151
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
135.80
ų
晶胞参数 a
5.8817
Å
晶胞参数 b
5.8817
Å
晶胞参数 c
7.3885
Å
α 角
52.61
°
β 角
52.61
°
γ 角
44.79
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Ge2HPt2
Pr
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0758
eV/atom
形成能
-0.8790
eV/atom
校正后总能量
-40.3715
eV
原始总能量
-40.3715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6530
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_46_spg12

分解产物

PrGeH2Pt PrGePt

计算时间

2024-02-25 08:04:05

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: agm006674151).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006674151
data_agm006674151
_cell_length_a     5.88173
_cell_length_b     5.88173
_cell_length_c     7.38850
_cell_angle_alpha  52.61448
_cell_angle_beta   52.61448
_cell_angle_gamma  44.78818
_cell_volume       135.79958
_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 0.45237 0.45237 0.81354 1.00000
  Pr2 Pr 0.54763 0.54763 0.18646 1.00000
  Ge1 Ge 0.84325 0.84325 0.58778 1.00000
  Ge2 Ge 0.15675 0.15675 0.41222 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.79221 0.79221 0.25656 1.00000
  Pt2 Pt 0.20779 0.20779 0.74344 1.00000
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