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PrMg2H8Ru

Alexandria ALEX

Alex-ID: agm007714432 · 空间群: P2/m (#10)

基础信息

化学式
PrMg2H8Ru
Alex-ID
agm007714432
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
117.72
ų
晶胞参数 a
4.5392
Å
晶胞参数 b
4.6780
Å
晶胞参数 c
5.7117
Å
α 角
103.93
°
β 角
90.03
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
PrMg2H8Ru
Pr
1.00 · 8.3%
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0879
eV/atom
形成能
-0.4104
eV/atom
校正后总能量
-48.0913
eV
原始总能量
-48.0913
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
1.3972
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_162_spg2

分解产物

Pr4H9 Mg2H4Ru Mg2H6Ru

计算时间

2024-03-16 03:32:32.068590

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: agm007714432).

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 agm007714432
data_agm007714432
_cell_length_a     4.53921
_cell_length_b     4.67801
_cell_length_c     5.71168
_cell_angle_alpha  103.92633
_cell_angle_beta   90.02919
_cell_angle_gamma  89.97370
_cell_volume       117.71953
_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 0.50000 0.50000 1.00000
  Mg1 Mg 0.50010 0.92797 0.22646 1.00000
  Mg2 Mg 0.49990 0.07203 0.77354 1.00000
  H1 H 0.00049 0.07193 0.71382 1.00000
  H2 H 0.75084 0.27561 0.10577 1.00000
  H3 H 0.75065 0.72500 0.89353 1.00000
  H4 H 0.99951 0.92807 0.28618 1.00000
  H5 H 0.24916 0.72439 0.89423 1.00000
  H6 H 0.24935 0.27500 0.10647 1.00000
  H7 H 0.49988 0.72200 0.47588 1.00000
  H8 H 0.50012 0.27800 0.52412 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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