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Pa2B(IrRu2)2

Alexandria ALEX

Alex-ID: agm026972718 · 空间群: I4/mmm (#139)

基础信息

化学式
Pa2B(IrRu2)2
Alex-ID
agm026972718
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
141.10
ų
晶胞参数 a
5.8212
Å
晶胞参数 b
5.8212
Å
晶胞参数 c
5.8212
Å
α 角
119.21
°
β 角
119.21
°
γ 角
91.37
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2B(IrRu2)2
Pa
2.00 · 22.2%
B
1.00 · 11.1%
Ir
2.00 · 22.2%
Ru
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7079
eV/atom
校正后总能量
-86.8713
eV
原始总能量
-86.8713
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
4.6761
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_616_spg12

分解产物

Pa2B(IrRu2)2

计算时间

2024-08-25 12:29:21.527564

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: agm026972718).

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 agm026972718
data_agm026972718
_cell_length_a     5.82119
_cell_length_b     5.82119
_cell_length_c     5.82119
_cell_angle_alpha  119.21197
_cell_angle_beta   119.21197
_cell_angle_gamma  91.37042
_cell_volume       141.10025
_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
  Pa1 Pa 0.75000 0.25000 0.50000 1.00000
  Pa2 Pa 0.25000 0.75000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74142 0.74142 0.00000 1.00000
  Ir2 Ir 0.25858 0.25858 0.00000 1.00000
  Ru1 Ru 0.74511 0.25489 0.00000 1.00000
  Ru2 Ru 0.74511 0.74511 0.49021 1.00000
  Ru3 Ru 0.25489 0.74511 0.00000 1.00000
  Ru4 Ru 0.25489 0.25489 0.50979 1.00000
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