AcPr2Se3

Alexandria ALEX

Alex-ID: agm034260301 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

AcPr2Se3

Alex-ID

agm034260301

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

690.40

Å³

晶胞参数 a

14.3281

晶胞参数 b

13.6544

晶胞参数 c

7.5210

α 角

79.42

β 角

69.52

γ 角

31.06

组成

元素组成（原子分数）

组成信息

化学式

AcPr2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-1.8434

eV/atom

校正后总能量

-140.8352

原始总能量

-140.8352

电子结构

间接带隙

0.0000

直接带隙

0.0283

费米能级态密度

13.8194

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Ac3PrSe4 AcPr4Se5

计算时间

2025-03-13 00:15:50

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: agm034260301).

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 agm034260301
data_agm034260301
_cell_length_a     14.32812
_cell_length_b     13.65435
_cell_length_c     7.52102
_cell_angle_alpha  79.41978
_cell_angle_beta   69.51666
_cell_angle_gamma  31.06356
_cell_volume       690.39748
_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
  Ac1 Ac 0.91683 0.91683 0.08317 1.00000
  Ac2 Ac 0.33317 0.33317 0.16683 1.00000
  Ac3 Ac 0.16683 0.16683 0.33317 1.00000
  Ac4 Ac 0.08317 0.08317 0.91683 1.00000
  Pr1 Pr 0.00068 0.00068 0.49932 1.00000
  Pr2 Pr 0.41636 0.41636 0.58364 1.00000
  Pr3 Pr 0.83364 0.83364 0.66636 1.00000
  Pr4 Pr 0.24932 0.24932 0.75068 1.00000
  Pr5 Pr 0.75068 0.75068 0.24932 1.00000
  Pr6 Pr 0.66636 0.66636 0.83364 1.00000
  Pr7 Pr 0.58364 0.58364 0.41636 1.00000
  Pr8 Pr 0.49932 0.49932 0.00068 1.00000
  Se1 Se 0.66863 0.16723 0.82366 1.00000
  Se2 Se 0.16723 0.66863 0.34047 1.00000
  Se3 Se 0.58137 0.08277 0.42634 1.00000
  Se4 Se 0.08277 0.58137 0.90953 1.00000
  Se5 Se 0.50839 0.99161 0.99161 1.00000
  Se6 Se 0.99161 0.50839 0.50839 1.00000
  Se7 Se 0.90953 0.42634 0.08277 1.00000
  Se8 Se 0.42634 0.90953 0.58137 1.00000
  Se9 Se 0.34047 0.82366 0.16723 1.00000
  Se10 Se 0.82366 0.34047 0.66863 1.00000
  Se11 Se 0.74161 0.25839 0.25839 1.00000
  Se12 Se 0.25839 0.74161 0.74161 1.00000

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