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PrNd2Ru9

Alexandria ALEX

Alex-ID: agm005936699 · 空间群: R-3m (#166)

基础信息

化学式
PrNd2Ru9
Alex-ID
agm005936699
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
217.85
ų
晶胞参数 a
5.3295
Å
晶胞参数 b
5.3295
Å
晶胞参数 c
9.3757
Å
α 角
73.49
°
β 角
73.49
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd2Ru9
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Ru
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0935
eV/atom
形成能
-0.0122
eV/atom
校正后总能量
-97.9573
eV
原始总能量
-97.9573
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
17.8709
总磁矩
-0.0106
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

NdRu2 Ru PrRu2

计算时间

2023-07-24 13:45:23.281155

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: agm005936699).

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 agm005936699
data_agm005936699
_cell_length_a     5.32948
_cell_length_b     5.32948
_cell_length_c     9.37571
_cell_angle_alpha  73.48795
_cell_angle_beta   73.48794
_cell_angle_gamma  59.99999
_cell_volume       217.85019
_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
  Nd1 Nd 0.85990 0.85990 0.42031 1.00000
  Nd2 Nd 0.14010 0.14010 0.57969 1.00000
  Ru1 Ru 0.66284 0.66284 0.01149 1.00000
  Ru2 Ru 0.33716 0.33716 0.98851 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.41500 0.41500 0.24408 1.00000
  Ru5 Ru 0.92592 0.41500 0.24408 1.00000
  Ru6 Ru 0.41500 0.92592 0.24408 1.00000
  Ru7 Ru 0.58500 0.58500 0.75592 1.00000
  Ru8 Ru 0.58500 0.07408 0.75592 1.00000
  Ru9 Ru 0.07408 0.58500 0.75592 1.00000
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