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PrH3Ru

Alexandria ALEX

Alex-ID: agm005770013 · 空间群: Pnnm (#58)

基础信息

化学式
PrH3Ru
Alex-ID
agm005770013
元素数
3
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
271.91
ų
晶胞参数 a
5.2826
Å
晶胞参数 b
5.7853
Å
晶胞参数 c
8.8973
Å
α 角
90.00
°
β 角
90.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrH3Ru
Pr
4.00 · 20.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2586
eV/atom
形成能
-0.2740
eV/atom
校正后总能量
-100.5958
eV
原始总能量
-100.5958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1360
eV
费米能级态密度
6.6964
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7894_spg58

分解产物

PrH5Ru PrH2 Ru

计算时间

2023-07-04 03:36:24.546730

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: agm005770013).

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 agm005770013
data_agm005770013
_cell_length_a     5.28260
_cell_length_b     5.78533
_cell_length_c     8.89733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.36021
_cell_angle_gamma  90.00000
_cell_volume       271.91062
_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 0.00077 0.63099 0.28289 1.00000
  Pr2 Pr 0.49923 0.13099 0.21711 1.00000
  Pr3 Pr 0.99923 0.36901 0.71711 1.00000
  Pr4 Pr 0.50077 0.86901 0.78289 1.00000
  H1 H 0.25402 0.68222 0.57522 1.00000
  H2 H 0.24598 0.18222 0.92478 1.00000
  H3 H 0.74598 0.31778 0.42478 1.00000
  H4 H 0.75402 0.81778 0.07522 1.00000
  H5 H 0.00036 0.82255 0.78145 1.00000
  H6 H 0.49964 0.32255 0.71855 1.00000
  H7 H 0.99964 0.17745 0.21855 1.00000
  H8 H 0.50036 0.67745 0.28145 1.00000
  H9 H 0.74222 0.68372 0.57436 1.00000
  H10 H 0.75778 0.18372 0.92564 1.00000
  H11 H 0.25778 0.31628 0.42564 1.00000
  H12 H 0.24222 0.81628 0.07436 1.00000
  Ru1 Ru 0.49888 0.64743 0.09018 1.00000
  Ru2 Ru 0.00112 0.14743 0.40982 1.00000
  Ru3 Ru 0.50112 0.35257 0.90982 1.00000
  Ru4 Ru 0.99888 0.85257 0.59018 1.00000
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