Pr2ErSi2S8Cl

Alexandria ALEX

Alex-ID: agm010244201 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pr2ErSi2S8Cl

Alex-ID

agm010244201

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

660.77

Å³

晶胞参数 a

8.5140

晶胞参数 b

8.5140

晶胞参数 c

11.3571

α 角

87.44

β 角

92.56

γ 角

126.52

组成

元素组成（原子分数）

组成信息

化学式

Pr2ErSi2S8Cl

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.0282

eV/atom

形成能

-1.9152

eV/atom

校正后总能量

-172.1250

原始总能量

-161.5096

电子结构

间接带隙

2.7778

直接带隙

2.7804

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E8_41_spg15

分解产物

Pr4(SiS4)3 ErSCl SiS2

计算时间

2024-12-06 06:35:49

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: agm010244201).

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 agm010244201
data_agm010244201
_cell_length_a     8.51397
_cell_length_b     8.51397
_cell_length_c     11.35712
_cell_angle_alpha  87.43607
_cell_angle_beta   92.56393
_cell_angle_gamma  126.52007
_cell_volume       660.77449
_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
  Pr1 Pr 0.68333 0.06482 0.30168 1.00000
  Pr2 Pr 0.06482 0.68333 0.19832 1.00000
  Pr3 Pr 0.31667 0.93518 0.69832 1.00000
  Pr4 Pr 0.93518 0.31667 0.80168 1.00000
  Er1 Er 0.39836 0.39836 0.25000 1.00000
  Er2 Er 0.60164 0.60164 0.75000 1.00000
  Si1 Si 0.36484 0.68895 0.96045 1.00000
  Si2 Si 0.68895 0.36484 0.53955 1.00000
  Si3 Si 0.63516 0.31105 0.03955 1.00000
  Si4 Si 0.31105 0.63516 0.46045 1.00000
  S1 S 0.60421 0.89382 0.85308 1.00000
  S2 S 0.89382 0.60421 0.64692 1.00000
  S3 S 0.39579 0.10618 0.14692 1.00000
  S4 S 0.10618 0.39579 0.35308 1.00000
  S5 S 0.29187 0.41328 0.91610 1.00000
  S6 S 0.41328 0.29187 0.58390 1.00000
  S7 S 0.70813 0.58672 0.08390 1.00000
  S8 S 0.58672 0.70813 0.41610 1.00000
  S9 S 0.42062 0.71674 0.14692 1.00000
  S10 S 0.71674 0.42062 0.35308 1.00000
  S11 S 0.57938 0.28326 0.85308 1.00000
  S12 S 0.28326 0.57938 0.64692 1.00000
  S13 S 0.13209 0.71066 0.91736 1.00000
  S14 S 0.71066 0.13209 0.58264 1.00000
  S15 S 0.86791 0.28934 0.08264 1.00000
  S16 S 0.28934 0.86791 0.41736 1.00000
  Cl1 Cl 0.98539 0.98539 0.75000 1.00000
  Cl2 Cl 0.01461 0.01461 0.25000 1.00000

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