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Pa2GeRuN5

Alexandria ALEX

Alex-ID: agm005149238 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2GeRuN5
Alex-ID
agm005149238
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
217.25
ų
晶胞参数 a
3.2944
Å
晶胞参数 b
6.9714
Å
晶胞参数 c
9.7350
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.67
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2GeRuN5
Pa
4.00 · 22.2%
Ge
2.00 · 11.1%
Ru
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2648
eV/atom
形成能
-0.9673
eV/atom
校正后总能量
-162.7169
eV
原始总能量
-162.7169
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
6.5637
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

Ge3Ru2 Ge3N4 Pa7N12 RuN2

计算时间

2023-01-16 19:13:54.788747

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: agm005149238).

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 agm005149238
data_agm005149238
_cell_length_a     3.29442
_cell_length_b     6.97135
_cell_length_c     9.73501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.66724
_cell_volume       217.24902
_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 0.85690 0.71380 0.80744 1.00000
  Pa2 Pa 0.11600 0.23200 0.67114 1.00000
  Pa3 Pa 0.14310 0.28620 0.30744 1.00000
  Pa4 Pa 0.88400 0.76800 0.17114 1.00000
  Ge1 Ge 0.55326 0.10651 0.95024 1.00000
  Ge2 Ge 0.44674 0.89349 0.45024 1.00000
  Ru1 Ru 0.77987 0.55975 0.52723 1.00000
  Ru2 Ru 0.22013 0.44025 0.02723 1.00000
  N1 N 0.37635 0.75269 0.99660 1.00000
  N2 N 0.69130 0.38261 0.88246 1.00000
  N3 N 0.49936 0.99872 0.77356 1.00000
  N4 N 0.28456 0.56912 0.66655 1.00000
  N5 N 0.94167 0.88333 0.54876 1.00000
  N6 N 0.62365 0.24731 0.49660 1.00000
  N7 N 0.30870 0.61739 0.38246 1.00000
  N8 N 0.50064 0.00128 0.27356 1.00000
  N9 N 0.71544 0.43088 0.16655 1.00000
  N10 N 0.05833 0.11667 0.04876 1.00000
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