HoPuGe3

Alexandria ALEX

Alex-ID: agm003728752 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

HoPuGe3

Alex-ID

agm003728752

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

222.74

Å³

晶胞参数 a

3.9920

晶胞参数 b

4.1680

晶胞参数 c

13.5481

α 角

98.85

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

HoPuGe3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0853

eV/atom

形成能

-0.5209

eV/atom

校正后总能量

-70.7342

原始总能量

-70.7342

电子结构

间接带隙

0.0000

直接带隙

0.0077

费米能级态密度

21.8164

总磁矩

11.4682

μB

其他信息

原型 ID

ABC3_4829_spg63

分解产物

Ho3Ge4 Pu3Ge5

计算时间

2022-04-15 22:26:21.580623

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: agm003728752).

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 agm003728752
data_agm003728752
_cell_length_a     3.99204
_cell_length_b     4.16801
_cell_length_c     13.54811
_cell_angle_alpha  98.84852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.74247
_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
  Ho1 Ho 0.25000 0.79622 0.59243 1.00000
  Ho2 Ho 0.75000 0.20378 0.40757 1.00000
  Pu1 Pu 0.25000 0.07469 0.14938 1.00000
  Pu2 Pu 0.75000 0.92531 0.85062 1.00000
  Ge1 Ge 0.25000 0.37652 0.75303 1.00000
  Ge2 Ge 0.75000 0.62348 0.24697 1.00000
  Ge3 Ge 0.25000 0.47223 0.94447 1.00000
  Ge4 Ge 0.75000 0.52777 0.05553 1.00000
  Ge5 Ge 0.75000 0.31397 0.62794 1.00000
  Ge6 Ge 0.25000 0.68603 0.37206 1.00000

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