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PrMg11Ru

Alexandria ALEX

Alex-ID: agm005694358 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PrMg11Ru
Alex-ID
agm005694358
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
293.93
ų
晶胞参数 a
5.6909
Å
晶胞参数 b
7.7165
Å
晶胞参数 c
7.7283
Å
α 角
82.30
°
β 角
68.40
°
γ 角
68.67
°

组成

元素组成（原子分数）
组成信息
化学式
PrMg11Ru
Pr
1.00 · 7.7%
Mg
11.00 · 84.6%
Ru
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.0536
eV/atom
校正后总能量
-32.2972
eV
原始总能量
-32.2972
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
8.2284
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

Pr5Mg41 Mg44Ru7 PrMg3

计算时间

2023-06-29 15:06:14.020438

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: agm005694358).

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 agm005694358
data_agm005694358
_cell_length_a     5.69088
_cell_length_b     7.71651
_cell_length_c     7.72829
_cell_angle_alpha  82.30494
_cell_angle_beta   68.39629
_cell_angle_gamma  68.67377
_cell_volume       293.93111
_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
  Mg1 Mg 0.30294 0.22378 0.20470 1.00000
  Mg2 Mg 0.69706 0.77622 0.79530 1.00000
  Mg3 Mg 0.49236 0.77622 0.20470 1.00000
  Mg4 Mg 0.50764 0.22378 0.79530 1.00000
  Mg5 Mg 0.36675 0.63634 0.66803 1.00000
  Mg6 Mg 0.63325 0.36366 0.33197 1.00000
  Mg7 Mg 0.96523 0.36366 0.66803 1.00000
  Mg8 Mg 0.03477 0.63634 0.33197 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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