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Eu2SnS9

Alexandria ALEX

Alex-ID: agm101241069 · 空间群: P1 (#1)

基础信息

化学式
Eu2SnS9
Alex-ID
agm101241069
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
302.71
ų
晶胞参数 a
4.3750
Å
晶胞参数 b
9.0179
Å
晶胞参数 c
8.8943
Å
α 角
120.12
°
β 角
89.38
°
γ 角
93.89
°

组成

元素组成(原子分数)
组成信息
化学式
Eu2SnS9
Eu
2.00 · 16.7%
Sn
1.00 · 8.3%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
-1.1628
eV/atom
校正后总能量
-75.6526
eV
原始总能量
-69.6814
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
20.9059
总磁矩
13.0186
μB

其他信息

原型 ID

AB2C9_771_spg1

分解产物

Eu3S4 Eu2SnS4 SnS11

计算时间

2025-05-24 01:47:35

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: agm101241069).

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 agm101241069
data_agm101241069
_cell_length_a     4.37504
_cell_length_b     9.01788
_cell_length_c     8.89430
_cell_angle_alpha  120.12362
_cell_angle_beta   89.37723
_cell_angle_gamma  93.89361
_cell_volume       302.70969
_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
  Eu1 Eu 0.95823 0.34752 0.72175 1.00000
  Eu2 Eu 0.44420 0.76449 0.35512 1.00000
  Sn1 Sn 0.82271 0.96085 0.84336 1.00000
  S1 S 0.44051 0.23936 0.89681 1.00000
  S2 S 0.91367 0.58820 0.10737 1.00000
  S3 S 0.08775 0.29496 0.37054 1.00000
  S4 S 0.48346 0.58974 0.78818 1.00000
  S5 S 0.45469 0.93839 0.15786 1.00000
  S6 S 0.34510 0.72910 0.67463 1.00000
  S7 S 0.65095 0.40600 0.13980 1.00000
  S8 S 0.96492 0.97538 0.56427 1.00000
  S9 S 0.43380 0.16599 0.38031 1.00000
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