导航

HEAS Data Platform · 材料科学计算数据库

Sr2Er3Pb4

Alexandria ALEX

Alex-ID: agm028086441 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Sr2Er3Pb4
Alex-ID
agm028086441
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
570.77
ų
晶胞参数 a
8.4487
Å
晶胞参数 b
8.6631
Å
晶胞参数 c
8.1970
Å
α 角
90.00
°
β 角
107.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Er3Pb4
Sr
4.00 · 22.2%
Er
6.00 · 33.3%
Pb
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5402
eV/atom
校正后总能量
-73.5113
eV
原始总能量
-73.5113
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
10.7834
总磁矩
-0.0009
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Sr2Er3Pb4

计算时间

2024-11-27 18:31:53.601600

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: agm028086441).

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 agm028086441
data_agm028086441
_cell_length_a     8.44872
_cell_length_b     8.66313
_cell_length_c     8.19698
_cell_angle_alpha  90.00000
_cell_angle_beta   107.94437
_cell_angle_gamma  90.00000
_cell_volume       570.77225
_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
  Sr1 Sr 0.31170 0.67851 0.94076 1.00000
  Sr2 Sr 0.68830 0.17851 0.55924 1.00000
  Sr3 Sr 0.68830 0.32149 0.05924 1.00000
  Sr4 Sr 0.31170 0.82149 0.44076 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.25194 0.16048 0.74541 1.00000
  Er4 Er 0.74806 0.66048 0.75459 1.00000
  Er5 Er 0.74806 0.83952 0.25459 1.00000
  Er6 Er 0.25194 0.33952 0.24541 1.00000
  Pb1 Pb 0.41088 0.45835 0.64106 1.00000
  Pb2 Pb 0.58912 0.95835 0.85894 1.00000
  Pb3 Pb 0.58912 0.54165 0.35894 1.00000
  Pb4 Pb 0.41088 0.04165 0.14106 1.00000
  Pb5 Pb 0.00024 0.86458 0.64193 1.00000
  Pb6 Pb 0.99976 0.36458 0.85807 1.00000
  Pb7 Pb 0.99976 0.13542 0.35807 1.00000
  Pb8 Pb 0.00024 0.63542 0.14193 1.00000
获取直接链接