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Pr6ZnS5

Alexandria ALEX

Alex-ID: agm006124145 · 空间群: C2/m (#12)

基础信息

化学式
Pr6ZnS5
Alex-ID
agm006124145
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
301.37
ų
晶胞参数 a
7.1792
Å
晶胞参数 b
7.1792
Å
晶胞参数 c
7.1548
Å
α 角
99.59
°
β 角
99.59
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6ZnS5
Pr
6.00 · 50.0%
Zn
1.00 · 8.3%
S
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-1.9983
eV/atom
校正后总能量
-74.5987
eV
原始总能量
-71.2814
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
4.8301
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Pr5ZnS4 PrS

计算时间

2023-09-09 11:41:15.781259

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: agm006124145).

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 agm006124145
data_agm006124145
_cell_length_a     7.17921
_cell_length_b     7.17921
_cell_length_c     7.15480
_cell_angle_alpha  99.58670
_cell_angle_beta   99.58671
_cell_angle_gamma  119.93325
_cell_volume       301.36531
_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 0.42423 0.08411 0.25360 1.00000
  Pr2 Pr 0.91589 0.57577 0.74640 1.00000
  Pr3 Pr 0.25481 0.25481 0.74741 1.00000
  Pr4 Pr 0.74519 0.74519 0.25259 1.00000
  Pr5 Pr 0.08411 0.42423 0.25360 1.00000
  Pr6 Pr 0.57577 0.91589 0.74640 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.83488 0.16512 0.50000 1.00000
  S2 S 0.66625 0.33375 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33375 0.66625 0.00000 1.00000
  S5 S 0.16512 0.83488 0.50000 1.00000
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