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Pr12Bi6Ir

Alexandria ALEX

Alex-ID: agm003692016 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pr12Bi6Ir
Alex-ID
agm003692016
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
704.76
ų
晶胞参数 a
9.0356
Å
晶胞参数 b
9.0356
Å
晶胞参数 c
9.0356
Å
α 角
99.32
°
β 角
99.32
°
γ 角
99.32
°

组成

元素组成（原子分数）
组成信息
化学式
Pr12Bi6Ir
Pr
12.00 · 63.2%
Bi
6.00 · 31.6%
Ir
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2027
eV/atom
形成能
-0.5484
eV/atom
校正后总能量
-99.9729
eV
原始总能量
-99.9728
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
16.4581
总磁矩
0.0002
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

Pr5Bi3 Pr5Bi2Ir Pr

计算时间

2022-04-28 10:02:34.881893

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: agm003692016).

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 agm003692016
data_agm003692016
_cell_length_a     9.03557
_cell_length_b     9.03557
_cell_length_c     9.03557
_cell_angle_alpha  99.32481
_cell_angle_beta   99.32481
_cell_angle_gamma  99.32481
_cell_volume       704.75538
_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 0.80387 0.58064 0.44810 1.00000
  Pr2 Pr 0.44810 0.80387 0.58064 1.00000
  Pr3 Pr 0.58064 0.44810 0.80387 1.00000
  Pr4 Pr 0.19613 0.41936 0.55190 1.00000
  Pr5 Pr 0.55190 0.19613 0.41936 1.00000
  Pr6 Pr 0.41936 0.55190 0.19613 1.00000
  Pr7 Pr 0.05591 0.99150 0.31426 1.00000
  Pr8 Pr 0.00850 0.68574 0.94409 1.00000
  Pr9 Pr 0.68574 0.94409 0.00850 1.00000
  Pr10 Pr 0.94409 0.00850 0.68574 1.00000
  Pr11 Pr 0.99150 0.31426 0.05591 1.00000
  Pr12 Pr 0.31426 0.05591 0.99150 1.00000
  Bi1 Bi 0.68588 0.87854 0.35372 1.00000
  Bi2 Bi 0.64628 0.31412 0.12146 1.00000
  Bi3 Bi 0.12146 0.64628 0.31412 1.00000
  Bi4 Bi 0.31412 0.12146 0.64628 1.00000
  Bi5 Bi 0.35372 0.68588 0.87854 1.00000
  Bi6 Bi 0.87854 0.35372 0.68588 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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