Pr4Er(SiOs)10

Alexandria ALEX

Alex-ID: agm021017992 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Pr4Er(SiOs)10

Alex-ID

agm021017992

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

436.32

Å³

晶胞参数 a

25.0138

晶胞参数 b

25.0138

晶胞参数 c

25.0138

α 角

170.39

β 角

170.39

γ 角

13.61

组成

元素组成（原子分数）

组成信息

化学式

Pr4Er(SiOs)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

0.0008

eV/atom

形成能

-0.6909

eV/atom

校正后总能量

-207.4982

原始总能量

-207.4982

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6564

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10D10_0_spg139

分解产物

Pr(SiOs)2 Er(SiOs)2

计算时间

2025-02-28 12:23:00.838192

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: agm021017992).

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 agm021017992
data_agm021017992
_cell_length_a     25.01378
_cell_length_b     25.01378
_cell_length_c     25.01378
_cell_angle_alpha  170.38832
_cell_angle_beta   170.38832
_cell_angle_gamma  13.60900
_cell_volume       436.31706
_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 0.59876 0.59876 0.00000 1.00000
  Pr2 Pr 0.19958 0.19958 0.00000 1.00000
  Pr3 Pr 0.80042 0.80042 0.00000 1.00000
  Pr4 Pr 0.40124 0.40124 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52459 0.52459 0.00000 1.00000
  Si2 Si 0.12510 0.12510 0.00000 1.00000
  Si3 Si 0.72607 0.72607 0.00000 1.00000
  Si4 Si 0.32706 0.32706 0.00000 1.00000
  Si5 Si 0.92790 0.92790 0.00000 1.00000
  Si6 Si 0.07210 0.07210 0.00000 1.00000
  Si7 Si 0.67294 0.67294 0.00000 1.00000
  Si8 Si 0.27393 0.27393 0.00000 1.00000
  Si9 Si 0.87490 0.87490 0.00000 1.00000
  Si10 Si 0.47541 0.47541 0.00000 1.00000
  Os1 Os 0.54809 0.04809 0.50000 1.00000
  Os2 Os 0.14901 0.64901 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.35099 0.85099 0.50000 1.00000
  Os5 Os 0.95191 0.45191 0.50000 1.00000
  Os6 Os 0.04809 0.54809 0.50000 1.00000
  Os7 Os 0.64901 0.14901 0.50000 1.00000
  Os8 Os 0.25000 0.75000 0.50000 1.00000
  Os9 Os 0.85099 0.35099 0.50000 1.00000
  Os10 Os 0.45191 0.95191 0.50000 1.00000

获取直接链接