Pr4Sm(GePd)10

Alexandria ALEX

Alex-ID: agm021004681 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Pr4Sm(GePd)10

Alex-ID

agm021004681

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

482.63

Å³

晶胞参数 a

26.0033

晶胞参数 b

26.0033

晶胞参数 c

26.0033

α 角

170.46

β 角

170.46

γ 角

13.50

组成

元素组成（原子分数）

组成信息

化学式

Pr4Sm(GePd)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-0.8269

eV/atom

校正后总能量

-142.6344

原始总能量

-142.6344

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6889

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10D10_0_spg139

分解产物

Sm(GePd)2 Pr(GePd)2

计算时间

2025-03-14 00:43:47.135316

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: agm021004681).

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 agm021004681
data_agm021004681
_cell_length_a     26.00328
_cell_length_b     26.00328
_cell_length_c     26.00328
_cell_angle_alpha  170.46330
_cell_angle_beta   170.46330
_cell_angle_gamma  13.50259
_cell_volume       482.62547
_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 0.59960 0.59960 0.00000 1.00000
  Pr2 Pr 0.19990 0.19990 0.00000 1.00000
  Pr3 Pr 0.80010 0.80010 0.00000 1.00000
  Pr4 Pr 0.40040 0.40040 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.52397 0.52397 0.00000 1.00000
  Ge2 Ge 0.12399 0.12399 0.00000 1.00000
  Ge3 Ge 0.72418 0.72418 0.00000 1.00000
  Ge4 Ge 0.32441 0.32441 0.00000 1.00000
  Ge5 Ge 0.92463 0.92463 0.00000 1.00000
  Ge6 Ge 0.07537 0.07537 0.00000 1.00000
  Ge7 Ge 0.67559 0.67559 0.00000 1.00000
  Ge8 Ge 0.27582 0.27582 0.00000 1.00000
  Ge9 Ge 0.87601 0.87601 0.00000 1.00000
  Ge10 Ge 0.47603 0.47603 0.00000 1.00000
  Pd1 Pd 0.54937 0.04937 0.50000 1.00000
  Pd2 Pd 0.14976 0.64976 0.50000 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.35024 0.85024 0.50000 1.00000
  Pd5 Pd 0.95063 0.45063 0.50000 1.00000
  Pd6 Pd 0.04937 0.54937 0.50000 1.00000
  Pd7 Pd 0.64976 0.14976 0.50000 1.00000
  Pd8 Pd 0.25000 0.75000 0.50000 1.00000
  Pd9 Pd 0.85024 0.35024 0.50000 1.00000
  Pd10 Pd 0.45063 0.95063 0.50000 1.00000

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