Er(SbS2)3

Alexandria ALEX

Alex-ID: agm071185481 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Er(SbS2)3

Alex-ID

agm071185481

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,351.30

Å³

晶胞参数 a

11.0556

晶胞参数 b

11.0556

晶胞参数 c

11.0556

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er(SbS2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1112

eV/atom

形成能

-1.0000

eV/atom

校正后总能量

-206.7779

原始总能量

-190.8548

电子结构

间接带隙

2.1095

直接带隙

2.3124

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_2647_spg212

分解产物

Sb2S3 Er2S3

计算时间

2024-08-07 08:15:08.083291

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: agm071185481).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071185481
data_agm071185481
_cell_length_a     11.05563
_cell_length_b     11.05563
_cell_length_c     11.05563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1351.29583
_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 0.12500 0.12500 0.12500 1.00000
  Er2 Er 0.37500 0.87500 0.62500 1.00000
  Er3 Er 0.87500 0.62500 0.37500 1.00000
  Er4 Er 0.62500 0.37500 0.87500 1.00000
  Sb1 Sb 0.62500 0.13760 0.11240 1.00000
  Sb2 Sb 0.87500 0.86240 0.61240 1.00000
  Sb3 Sb 0.37500 0.63760 0.38760 1.00000
  Sb4 Sb 0.12500 0.36240 0.88760 1.00000
  Sb5 Sb 0.11240 0.62500 0.13760 1.00000
  Sb6 Sb 0.61240 0.87500 0.86240 1.00000
  Sb7 Sb 0.38760 0.37500 0.63760 1.00000
  Sb8 Sb 0.88760 0.12500 0.36240 1.00000
  Sb9 Sb 0.13760 0.11240 0.62500 1.00000
  Sb10 Sb 0.86240 0.61240 0.87500 1.00000
  Sb11 Sb 0.63760 0.38760 0.37500 1.00000
  Sb12 Sb 0.36240 0.88760 0.12500 1.00000
  S1 S 0.62990 0.60620 0.36140 1.00000
  S2 S 0.87010 0.39380 0.86140 1.00000
  S3 S 0.37010 0.10620 0.13860 1.00000
  S4 S 0.12990 0.89380 0.63860 1.00000
  S5 S 0.36140 0.62990 0.60620 1.00000
  S6 S 0.86140 0.87010 0.39380 1.00000
  S7 S 0.13860 0.37010 0.10620 1.00000
  S8 S 0.63860 0.12990 0.89380 1.00000
  S9 S 0.60620 0.36140 0.62990 1.00000
  S10 S 0.39380 0.86140 0.87010 1.00000
  S11 S 0.10620 0.13860 0.37010 1.00000
  S12 S 0.89380 0.63860 0.12990 1.00000
  S13 S 0.85620 0.37990 0.38860 1.00000
  S14 S 0.64380 0.62010 0.88860 1.00000
  S15 S 0.35620 0.12010 0.61140 1.00000
  S16 S 0.14380 0.87990 0.11140 1.00000
  S17 S 0.87990 0.11140 0.14380 1.00000
  S18 S 0.12010 0.61140 0.35620 1.00000
  S19 S 0.62010 0.88860 0.64380 1.00000
  S20 S 0.37990 0.38860 0.85620 1.00000
  S21 S 0.61140 0.35620 0.12010 1.00000
  S22 S 0.11140 0.14380 0.87990 1.00000
  S23 S 0.38860 0.85620 0.37990 1.00000
  S24 S 0.88860 0.64380 0.62010 1.00000

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