PrCl3

Alexandria ALEX

Alex-ID: agm071344552 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

PrCl3

Alex-ID

agm071344552

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

1,742.56

Å³

晶胞参数 a

12.0336

晶胞参数 b

12.0336

晶胞参数 c

12.0336

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PrCl3

8.00 · 25.0%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0585

eV/atom

形成能

-2.6836

eV/atom

校正后总能量

-154.2378

原始总能量

-154.2378

电子结构

间接带隙

4.6265

直接带隙

4.6390

费米能级态密度

0.0000

总磁矩

0.0002

μB

其他信息

原型 ID

AB3_5244_spg214

分解产物

PrCl3

计算时间

2024-09-09 13:23:16.063902

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: agm071344552).

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 agm071344552
data_agm071344552
_cell_length_a     12.03362
_cell_length_b     12.03362
_cell_length_c     12.03362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1742.56246
_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 0.37443 0.37443 0.37443 1.00000
  Pr2 Pr 0.12557 0.62557 0.87443 1.00000
  Pr3 Pr 0.62557 0.87443 0.12557 1.00000
  Pr4 Pr 0.87443 0.12557 0.62557 1.00000
  Pr5 Pr 0.62443 0.12443 0.37557 1.00000
  Pr6 Pr 0.87557 0.87557 0.87557 1.00000
  Pr7 Pr 0.12443 0.37557 0.62443 1.00000
  Pr8 Pr 0.37557 0.62443 0.12443 1.00000
  Cl1 Cl 0.62500 0.89380 0.35620 1.00000
  Cl2 Cl 0.87500 0.10620 0.85620 1.00000
  Cl3 Cl 0.37500 0.39380 0.14380 1.00000
  Cl4 Cl 0.12500 0.60620 0.64380 1.00000
  Cl5 Cl 0.35620 0.62500 0.89380 1.00000
  Cl6 Cl 0.85620 0.87500 0.10620 1.00000
  Cl7 Cl 0.14380 0.37500 0.39380 1.00000
  Cl8 Cl 0.64380 0.12500 0.60620 1.00000
  Cl9 Cl 0.89380 0.35620 0.62500 1.00000
  Cl10 Cl 0.10620 0.85620 0.87500 1.00000
  Cl11 Cl 0.39380 0.14380 0.37500 1.00000
  Cl12 Cl 0.60620 0.64380 0.12500 1.00000
  Cl13 Cl 0.62500 0.10504 0.14496 1.00000
  Cl14 Cl 0.87500 0.89496 0.64496 1.00000
  Cl15 Cl 0.37500 0.60504 0.35504 1.00000
  Cl16 Cl 0.12500 0.39496 0.85504 1.00000
  Cl17 Cl 0.14496 0.62500 0.10504 1.00000
  Cl18 Cl 0.64496 0.87500 0.89496 1.00000
  Cl19 Cl 0.35504 0.37500 0.60504 1.00000
  Cl20 Cl 0.85504 0.12500 0.39496 1.00000
  Cl21 Cl 0.10504 0.14496 0.62500 1.00000
  Cl22 Cl 0.89496 0.64496 0.87500 1.00000
  Cl23 Cl 0.60504 0.35504 0.37500 1.00000
  Cl24 Cl 0.39496 0.85504 0.12500 1.00000

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