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Er4ScSb2

Alexandria ALEX

Alex-ID: agm003448652 · 空间群: I4/mmm (#139)

基础信息

化学式
Er4ScSb2
Alex-ID
agm003448652
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
208.97
ų
晶胞参数 a
5.0610
Å
晶胞参数 b
5.0610
Å
晶胞参数 c
8.9091
Å
α 角
106.50
°
β 角
106.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er4ScSb2
Er
4.00 · 57.1%
Sc
1.00 · 14.3%
Sb
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.8163
eV/atom
形成能
0.1204
eV/atom
校正后总能量
-31.9853
eV
原始总能量
-31.9853
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
5.4275
总磁矩
0.0012
μB

其他信息

原型 ID

AB2C4_166_spg139

分解产物

ErScSb Er5Sb3 Er

计算时间

2022-02-19 14:26:58.498435

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: agm003448652).

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 agm003448652
data_agm003448652
_cell_length_a     5.06098
_cell_length_b     5.06098
_cell_length_c     8.90906
_cell_angle_alpha  106.50123
_cell_angle_beta   106.50123
_cell_angle_gamma  90.00000
_cell_volume       208.97358
_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
  Er1 Er 0.81893 0.81893 0.63787 1.00000
  Er2 Er 0.18107 0.18107 0.36213 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.63519 0.63519 0.27037 1.00000
  Sb2 Sb 0.36481 0.36481 0.72963 1.00000
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