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PrH5Ir

Alexandria ALEX

Alex-ID: agm005754641 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
PrH5Ir
Alex-ID
agm005754641
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
132.56
ų
晶胞参数 a
4.6462
Å
晶胞参数 b
4.6462
Å
晶胞参数 c
7.9608
Å
α 角
64.65
°
β 角
64.65
°
γ 角
63.16
°

组成

元素组成（原子分数）
组成信息
化学式
PrH5Ir
Pr
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0276
eV/atom
形成能
-0.5619
eV/atom
校正后总能量
-67.5539
eV
原始总能量
-67.5539
eV

电子结构

间接带隙
0.7029
eV
直接带隙
0.8782
eV
费米能级态密度
-0.0744
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_405_spg71

分解产物

PrH3Ir PrH6Ir

计算时间

2023-07-10 00:55:09.696913

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: agm005754641).

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 agm005754641
data_agm005754641
_cell_length_a     4.64615
_cell_length_b     4.64615
_cell_length_c     7.96084
_cell_angle_alpha  64.64791
_cell_angle_beta   64.64791
_cell_angle_gamma  63.15568
_cell_volume       132.55630
_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 0.49999 0.50001 0.75000 1.00000
  Pr2 Pr 0.50001 0.49999 0.25000 1.00000
  H1 H 0.42013 0.91487 0.91643 1.00000
  H2 H 0.42011 0.91505 0.41619 1.00000
  H3 H 0.91487 0.42013 0.41643 1.00000
  H4 H 0.00000 1.00000 0.75000 1.00000
  H5 H 0.08495 0.57989 0.08381 1.00000
  H6 H 0.91505 0.42011 0.91619 1.00000
  H7 H 1.00000 0.00000 0.25000 1.00000
  H8 H 0.08513 0.57987 0.58357 1.00000
  H9 H 0.57989 0.08495 0.58381 1.00000
  H10 H 0.57987 0.08513 0.08357 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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