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Sr3(ErIn)2

Alexandria ALEX

Alex-ID: agm011740643 · 空间群: C2/m (#12)

基础信息

化学式
Sr3(ErIn)2
Alex-ID
agm011740643
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
263.33
ų
晶胞参数 a
6.7273
Å
晶胞参数 b
6.7273
Å
晶胞参数 c
11.7901
Å
α 角
64.55
°
β 角
64.55
°
γ 角
33.52
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3(ErIn)2
Sr
3.00 · 42.9%
Er
2.00 · 28.6%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1279
eV/atom
形成能
-0.1602
eV/atom
校正后总能量
-20.8549
eV
原始总能量
-20.8549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
5.5982
总磁矩
0.7838
μB

其他信息

原型 ID

A2B2C3_26_spg8

分解产物

Sr28In11 Er2In Sr

计算时间

2024-06-27 19:04:53.840931

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: agm011740643).

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 agm011740643
data_agm011740643
_cell_length_a     6.72729
_cell_length_b     6.72729
_cell_length_c     11.79006
_cell_angle_alpha  64.55374
_cell_angle_beta   64.55374
_cell_angle_gamma  33.52059
_cell_volume       263.32859
_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 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.35328 0.35328 0.27513 1.00000
  Sr3 Sr 0.64672 0.64672 0.72487 1.00000
  Er1 Er 0.87182 0.87182 0.97416 1.00000
  Er2 Er 0.12818 0.12818 0.02584 1.00000
  In1 In 0.64473 0.64473 0.23395 1.00000
  In2 In 0.35527 0.35527 0.76605 1.00000
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