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Pr8As3PtI4

Alexandria ALEX

Alex-ID: agm004716397 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr8As3PtI4
Alex-ID
agm004716397
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
511.64
ų
晶胞参数 a
8.7539
Å
晶胞参数 b
9.2187
Å
晶胞参数 c
8.7541
Å
α 角
118.35
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8As3PtI4
Pr
8.00 · 50.0%
As
3.00 · 18.8%
Pt
1.00 · 6.3%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-1.2272
eV/atom
校正后总能量
-84.1432
eV
原始总能量
-84.1432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.8100
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Pr2AsI Pr7Pt3 Pr2AsI2 PrPt

计算时间

2023-02-01 17:05:39.392258

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: agm004716397).

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 agm004716397
data_agm004716397
_cell_length_a     8.75386
_cell_length_b     9.21867
_cell_length_c     8.75414
_cell_angle_alpha  118.35059
_cell_angle_beta   119.99896
_cell_angle_gamma  90.00000
_cell_volume       511.63661
_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 0.22758 0.69685 0.96934 1.00000
  Pr2 Pr 0.22763 0.69688 0.45526 1.00000
  Pr3 Pr 0.26720 0.30168 0.53441 1.00000
  Pr4 Pr 0.74176 0.69685 0.96934 1.00000
  Pr5 Pr 0.25824 0.30315 0.03066 1.00000
  Pr6 Pr 0.73280 0.69832 0.46559 1.00000
  Pr7 Pr 0.77237 0.30312 0.54474 1.00000
  Pr8 Pr 0.77242 0.30315 0.03066 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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