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SmErS3

Alexandria ALEX

Alex-ID: agm003710127 · 空间群: C2/m (#12)

基础信息

化学式
SmErS3
Alex-ID
agm003710127
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
237.79
ų
晶胞参数 a
3.8916
Å
晶胞参数 b
7.3796
Å
晶胞参数 c
8.6004
Å
α 角
86.58
°
β 角
90.00
°
γ 角
105.29
°

组成

元素组成(原子分数)
组成信息
化学式
SmErS3
Sm
2.00 · 20.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-2.4148
eV/atom
校正后总能量
-67.4850
eV
原始总能量
-63.5042
eV

电子结构

间接带隙
0.6064
eV
直接带隙
0.8305
eV
费米能级态密度
-0.0249
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1586_spg12

分解产物

Sm(ErS2)3 Sm2S3

计算时间

2022-05-02 02:50:10.435685

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: agm003710127).

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 agm003710127
data_agm003710127
_cell_length_a     3.89160
_cell_length_b     7.37960
_cell_length_c     8.60035
_cell_angle_alpha  86.57943
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28813
_cell_volume       237.79241
_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
  Sm1 Sm 0.61492 0.22984 0.41457 1.00000
  Sm2 Sm 0.38507 0.77013 0.58542 1.00000
  Er1 Er 0.82968 0.65935 0.13418 1.00000
  Er2 Er 0.17031 0.34063 0.86581 1.00000
  S1 S 0.96489 0.92978 0.33823 1.00000
  S2 S 0.03510 0.07020 0.66175 1.00000
  S3 S 0.35978 0.71957 0.92899 1.00000
  S4 S 0.64021 0.28041 0.07099 1.00000
  S5 S 0.25567 0.51133 0.33843 1.00000
  S6 S 0.74432 0.48864 0.66156 1.00000
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