Pr2ThS3

Alexandria ALEX

Alex-ID: agm031857129 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pr2ThS3

Alex-ID

agm031857129

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

576.97

Å³

晶胞参数 a

13.5987

晶胞参数 b

12.9661

晶胞参数 c

7.0553

α 角

79.62

β 角

69.70

γ 角

30.69

组成

元素组成（原子分数）

组成信息

化学式

Pr2ThS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0115

eV/atom

形成能

-2.2840

eV/atom

校正后总能量

-172.3066

原始总能量

-164.3450

电子结构

间接带隙

0.0000

直接带隙

0.0130

费米能级态密度

10.6709

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Pr4ThS5 PrTh3S4

计算时间

2025-04-15 10:12:20

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: agm031857129).

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 agm031857129
data_agm031857129
_cell_length_a     13.59870
_cell_length_b     12.96614
_cell_length_c     7.05530
_cell_angle_alpha  79.61732
_cell_angle_beta   69.69712
_cell_angle_gamma  30.68556
_cell_volume       576.97325
_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 0.99872 0.99872 0.50128 1.00000
  Pr2 Pr 0.41817 0.41817 0.58183 1.00000
  Pr3 Pr 0.83183 0.83183 0.66817 1.00000
  Pr4 Pr 0.25128 0.25128 0.74872 1.00000
  Pr5 Pr 0.74872 0.74872 0.25128 1.00000
  Pr6 Pr 0.66817 0.66817 0.83183 1.00000
  Pr7 Pr 0.58183 0.58183 0.41817 1.00000
  Pr8 Pr 0.50128 0.50128 0.99872 1.00000
  Th1 Th 0.91715 0.91715 0.08285 1.00000
  Th2 Th 0.33285 0.33285 0.16715 1.00000
  Th3 Th 0.16715 0.16715 0.33285 1.00000
  Th4 Th 0.08285 0.08285 0.91715 1.00000
  S1 S 0.66443 0.16673 0.83910 1.00000
  S2 S 0.16673 0.66443 0.32974 1.00000
  S3 S 0.58557 0.08327 0.41090 1.00000
  S4 S 0.08327 0.58557 0.92026 1.00000
  S5 S 0.49520 0.00480 0.00480 1.00000
  S6 S 0.00480 0.49520 0.49520 1.00000
  S7 S 0.92026 0.41090 0.08327 1.00000
  S8 S 0.41090 0.92026 0.58557 1.00000
  S9 S 0.32974 0.83910 0.16673 1.00000
  S10 S 0.83910 0.32974 0.66443 1.00000
  S11 S 0.75480 0.24520 0.24520 1.00000
  S12 S 0.24520 0.75480 0.75480 1.00000

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