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Pr3Sb2Ir7

Alexandria ALEX

Alex-ID: agm101577705 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr3Sb2Ir7
Alex-ID
agm101577705
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
237.09
ų
晶胞参数 a
9.1289
Å
晶胞参数 b
9.1289
Å
晶胞参数 c
9.1289
Å
α 角
36.17
°
β 角
36.17
°
γ 角
36.17
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Sb2Ir7
Pr
3.00 · 25.0%
Sb
2.00 · 16.7%
Ir
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
-0.4819
eV/atom
校正后总能量
-90.4060
eV
原始总能量
-90.4060
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
8.8300
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_62_spg12

分解产物

Pr2Sb4Ir3 PrIr3 PrIr2

计算时间

2025-05-17 11:26:21

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: agm101577705).

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 agm101577705
data_agm101577705
_cell_length_a     9.12891
_cell_length_b     9.12891
_cell_length_c     9.12891
_cell_angle_alpha  36.16996
_cell_angle_beta   36.16996
_cell_angle_gamma  36.16996
_cell_volume       237.08514
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.85923 0.85923 0.85923 1.00000
  Pr3 Pr 0.14077 0.14077 0.14077 1.00000
  Sb1 Sb 0.66537 0.66537 0.66537 1.00000
  Sb2 Sb 0.33463 0.33463 0.33463 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.41525 0.41525 0.91822 1.00000
  Ir3 Ir 0.91822 0.41525 0.41525 1.00000
  Ir4 Ir 0.41525 0.91822 0.41525 1.00000
  Ir5 Ir 0.58475 0.58475 0.08178 1.00000
  Ir6 Ir 0.58475 0.08178 0.58475 1.00000
  Ir7 Ir 0.08178 0.58475 0.58475 1.00000
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