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Sr(PrI3)4

Alexandria ALEX

Alex-ID: agm099476512 · 空间群: P1 (#1)

基础信息

化学式
Sr(PrI3)4
Alex-ID
agm099476512
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
859.80
ų
晶胞参数 a
8.5819
Å
晶胞参数 b
8.3002
Å
晶胞参数 c
12.8921
Å
α 角
108.79
°
β 角
81.64
°
γ 角
94.15
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(PrI3)4
Sr
1.00 · 5.9%
Pr
4.00 · 23.5%
I
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-1.4003
eV/atom
校正后总能量
-63.2313
eV
原始总能量
-63.2313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1289
eV
费米能级态密度
4.4571
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C12_924_spg2

分解产物

Pr2I5 SrI2

计算时间

2025-04-22 13:10:35

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: agm099476512).

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 agm099476512
data_agm099476512
_cell_length_a     8.58194
_cell_length_b     8.30015
_cell_length_c     12.89214
_cell_angle_alpha  108.79394
_cell_angle_beta   81.63968
_cell_angle_gamma  94.15259
_cell_volume       859.80388
_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
  Sr1 Sr 0.34135 0.34761 0.81679 1.00000
  Pr1 Pr 0.22352 0.98623 0.11116 1.00000
  Pr2 Pr 0.26868 0.92396 0.48431 1.00000
  Pr3 Pr 0.21178 0.49552 0.13163 1.00000
  Pr4 Pr 0.26799 0.42901 0.48419 1.00000
  I1 I 0.52284 0.01875 0.64128 1.00000
  I2 I 0.45646 0.10485 0.31274 1.00000
  I3 I 0.52130 0.52868 0.64152 1.00000
  I4 I 0.02573 0.30435 0.29645 1.00000
  I5 I 0.48895 0.21807 0.01795 1.00000
  I6 I 0.06366 0.23973 0.64179 1.00000
  I7 I 0.48879 0.70100 0.01772 1.00000
  I8 I 0.46500 0.60774 0.31748 1.00000
  I9 I 0.04907 0.64236 0.96664 1.00000
  I10 I 0.04945 0.15861 0.96641 1.00000
  I11 I 0.02917 0.71942 0.60534 1.00000
  I12 I 0.02627 0.82412 0.29661 1.00000
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