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Er3SnS2

Alexandria ALEX

Alex-ID: agm005803282 · 空间群: Imma (#74)

基础信息

化学式
Er3SnS2
Alex-ID
agm005803282
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
334.22
ų
晶胞参数 a
8.9002
Å
晶胞参数 b
7.7759
Å
晶胞参数 c
7.7759
Å
α 角
54.17
°
β 角
55.09
°
γ 角
55.09
°

组成

元素组成(原子分数)
组成信息
化学式
Er3SnS2
Er
6.00 · 50.0%
Sn
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4306
eV/atom
形成能
-1.3679
eV/atom
校正后总能量
-68.3074
eV
原始总能量
-65.6536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
3.9294
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1011_spg74

分解产物

Er5Sn3S ErSn2 Er5S6

计算时间

2023-08-25 03:49:22.400525

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: agm005803282).

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 agm005803282
data_agm005803282
_cell_length_a     8.90018
_cell_length_b     7.77589
_cell_length_c     7.77589
_cell_angle_alpha  54.16676
_cell_angle_beta   55.08968
_cell_angle_gamma  55.08968
_cell_volume       334.21905
_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 0.00000 0.73128 0.26872 1.00000
  Er2 Er 1.00000 0.26872 0.73128 1.00000
  Er3 Er 0.50000 0.76872 0.23128 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.50000 0.50000 0.00000 1.00000
  Er6 Er 0.50000 0.23128 0.76872 1.00000
  Sn1 Sn 0.19623 0.25000 0.25000 1.00000
  Sn2 Sn 0.80377 0.75000 0.75000 1.00000
  S1 S 0.25801 0.94220 0.94220 1.00000
  S2 S 0.35758 0.44220 0.44220 1.00000
  S3 S 0.64242 0.55780 0.55780 1.00000
  S4 S 0.74199 0.05780 0.05780 1.00000
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