Pr(ErSi)4

Alexandria ALEX

Alex-ID: agm003592012 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Pr(ErSi)4

Alex-ID

agm003592012

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

478.85

Å³

晶胞参数 a

5.6637

晶胞参数 b

9.1950

晶胞参数 c

9.1950

α 角

90.00

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

Pr(ErSi)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.2849

eV/atom

形成能

-0.4816

eV/atom

校正后总能量

-98.1232

原始总能量

-98.1232

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

14.8856

总磁矩

0.0011

μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

Er5Si3 Pr2Er3Si4 ErSi

计算时间

2022-04-06 00:14:17.317289

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: agm003592012).

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 agm003592012
data_agm003592012
_cell_length_a     5.66367
_cell_length_b     9.19501
_cell_length_c     9.19501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.85347
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.37869 0.35114 0.89058 1.00000
  Er2 Er 0.87869 0.60942 0.85114 1.00000
  Er3 Er 0.37869 0.64886 0.10942 1.00000
  Er4 Er 0.12131 0.14886 0.60942 1.00000
  Er5 Er 0.62131 0.89058 0.64886 1.00000
  Er6 Er 0.12131 0.85114 0.39058 1.00000
  Er7 Er 0.87869 0.39058 0.14886 1.00000
  Er8 Er 0.62131 0.10942 0.35114 1.00000
  Si1 Si 0.61570 0.79567 0.34313 1.00000
  Si2 Si 0.61570 0.20433 0.65687 1.00000
  Si3 Si 0.11570 0.84313 0.70433 1.00000
  Si4 Si 0.88430 0.29567 0.84313 1.00000
  Si5 Si 0.88430 0.70433 0.15687 1.00000
  Si6 Si 0.38430 0.34313 0.20433 1.00000
  Si7 Si 0.38430 0.65687 0.79567 1.00000
  Si8 Si 0.11570 0.15687 0.29567 1.00000

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