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PrMg(H3Ru)2

Alexandria ALEX

Alex-ID: agm007455896 · 空间群: C2/c (#15)

基础信息

化学式
PrMg(H3Ru)2
Alex-ID
agm007455896
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
196.87
ų
晶胞参数 a
6.0566
Å
晶胞参数 b
6.0566
Å
晶胞参数 c
5.7020
Å
α 角
78.54
°
β 角
78.54
°
γ 角
98.74
°

组成

元素组成(原子分数)
组成信息
化学式
PrMg(H3Ru)2
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
-0.3341
eV/atom
校正后总能量
-95.4191
eV
原始总能量
-95.4191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
6.3864
总磁矩
1.1674
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

Mg2H4Ru PrH2 PrH5Ru Ru

计算时间

2024-03-05 16:31:54.443429

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: agm007455896).

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 agm007455896
data_agm007455896
_cell_length_a     6.05656
_cell_length_b     6.05656
_cell_length_c     5.70197
_cell_angle_alpha  78.53817
_cell_angle_beta   78.53817
_cell_angle_gamma  98.73754
_cell_volume       196.87120
_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 0.83397 0.16603 0.75000 1.00000
  Pr2 Pr 0.16603 0.83397 0.25000 1.00000
  Mg1 Mg 0.39947 0.60053 0.75000 1.00000
  Mg2 Mg 0.60053 0.39947 0.25000 1.00000
  H1 H 0.45047 0.92206 0.85655 1.00000
  H2 H 0.07794 0.54953 0.64345 1.00000
  H3 H 0.54953 0.07794 0.14345 1.00000
  H4 H 0.92206 0.45047 0.35655 1.00000
  H5 H 0.19054 0.18130 0.91735 1.00000
  H6 H 0.81870 0.80946 0.58265 1.00000
  H7 H 0.80946 0.81870 0.08265 1.00000
  H8 H 0.18130 0.19054 0.41735 1.00000
  H9 H 0.51435 0.31903 0.62349 1.00000
  H10 H 0.68097 0.48565 0.87651 1.00000
  H11 H 0.48565 0.68097 0.37651 1.00000
  H12 H 0.31903 0.51435 0.12349 1.00000
  Ru1 Ru 0.06812 0.32793 0.15988 1.00000
  Ru2 Ru 0.67207 0.93188 0.34012 1.00000
  Ru3 Ru 0.93188 0.67207 0.84012 1.00000
  Ru4 Ru 0.32793 0.06812 0.65988 1.00000
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