PrTh2Se3

Alexandria ALEX

Alex-ID: agm034979972 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

PrTh2Se3

Alex-ID

agm034979972

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

638.79

Å³

晶胞参数 a

13.8454

晶胞参数 b

13.2093

晶胞参数 c

7.3446

α 角

79.09

β 角

69.52

γ 角

31.39

组成

元素组成（原子分数）

组成信息

化学式

PrTh2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0152

eV/atom

形成能

-1.6274

eV/atom

校正后总能量

-159.4589

原始总能量

-159.4588

电子结构

间接带隙

0.0000

直接带隙

0.0069

费米能级态密度

19.4410

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Pr4ThSe5 PrTh3Se4

计算时间

2025-03-13 00:22:16

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: agm034979972).

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 agm034979972
data_agm034979972
_cell_length_a     13.84538
_cell_length_b     13.20933
_cell_length_c     7.34461
_cell_angle_alpha  79.08674
_cell_angle_beta   69.52196
_cell_angle_gamma  31.39129
_cell_volume       638.79356
_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 0.91659 0.91659 0.08341 1.00000
  Pr2 Pr 0.33341 0.33341 0.16659 1.00000
  Pr3 Pr 0.16659 0.16659 0.33341 1.00000
  Pr4 Pr 0.08341 0.08341 0.91659 1.00000
  Th1 Th 0.00017 0.00017 0.49983 1.00000
  Th2 Th 0.41556 0.41556 0.58444 1.00000
  Th3 Th 0.83444 0.83444 0.66556 1.00000
  Th4 Th 0.24983 0.24983 0.75017 1.00000
  Th5 Th 0.75017 0.75017 0.24983 1.00000
  Th6 Th 0.66556 0.66556 0.83444 1.00000
  Th7 Th 0.58444 0.58444 0.41556 1.00000
  Th8 Th 0.49983 0.49983 0.00017 1.00000
  Se1 Se 0.66660 0.16782 0.83234 1.00000
  Se2 Se 0.16782 0.66660 0.33323 1.00000
  Se3 Se 0.58340 0.08218 0.41766 1.00000
  Se4 Se 0.08218 0.58340 0.91677 1.00000
  Se5 Se 0.50220 0.99780 0.99780 1.00000
  Se6 Se 0.99780 0.50220 0.50220 1.00000
  Se7 Se 0.91677 0.41766 0.08218 1.00000
  Se8 Se 0.41766 0.91677 0.58340 1.00000
  Se9 Se 0.33323 0.83234 0.16782 1.00000
  Se10 Se 0.83234 0.33323 0.66660 1.00000
  Se11 Se 0.74780 0.25220 0.25220 1.00000
  Se12 Se 0.25220 0.74780 0.74780 1.00000

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