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PmH5Ir

Alexandria ALEX

Alex-ID: agm005754667 · 空间群: C2/c (#15)

基础信息

化学式
PmH5Ir
Alex-ID
agm005754667
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
136.56
ų
晶胞参数 a
4.6604
Å
晶胞参数 b
4.6604
Å
晶胞参数 c
8.2795
Å
α 角
74.65
°
β 角
74.65
°
γ 角
117.81
°

组成

元素组成(原子分数)
组成信息
化学式
PmH5Ir
Pm
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
0.0336
eV/atom
形成能
-0.5486
eV/atom
校正后总能量
-67.3015
eV
原始总能量
-67.3015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
1.7119
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_616_spg15

分解产物

PmH3Ir PmH6Ir

计算时间

2023-07-12 13:15:43.632242

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: agm005754667).

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 agm005754667
data_agm005754667
_cell_length_a     4.66037
_cell_length_b     4.66037
_cell_length_c     8.27946
_cell_angle_alpha  74.64583
_cell_angle_beta   74.64583
_cell_angle_gamma  117.80972
_cell_volume       136.55882
_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
  Pm1 Pm 0.91259 0.08741 0.75000 1.00000
  Pm2 Pm 0.08741 0.91259 0.25000 1.00000
  H1 H 0.64712 0.27129 0.95858 1.00000
  H2 H 0.70241 0.79893 0.55792 1.00000
  H3 H 0.27129 0.64712 0.45858 1.00000
  H4 H 0.22229 0.77771 0.75000 1.00000
  H5 H 0.20107 0.29759 0.94208 1.00000
  H6 H 0.79893 0.70241 0.05792 1.00000
  H7 H 0.77771 0.22229 0.25000 1.00000
  H8 H 0.72871 0.35288 0.54142 1.00000
  H9 H 0.29759 0.20107 0.44208 1.00000
  H10 H 0.35288 0.72871 0.04142 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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