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PuIn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007906504 · 空间群: C2/c (#15)

基础信息

化学式
PuIn(H3Ir)2
Alex-ID
agm007906504
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
209.86
ų
晶胞参数 a
6.3415
Å
晶胞参数 b
6.3415
Å
晶胞参数 c
5.8175
Å
α 角
78.84
°
β 角
78.84
°
γ 角
108.16
°

组成

元素组成(原子分数)
组成信息
化学式
PuIn(H3Ir)2
Pu
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
-0.2093
eV/atom
校正后总能量
-112.7090
eV
原始总能量
-112.7090
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
27.1014
总磁矩
10.0139
μB

其他信息

原型 ID

ABC2D6_574_spg15

分解产物

In2Ir PuH6Ir Ir

计算时间

2024-06-24 12:00:41.917127

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: agm007906504).

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 agm007906504
data_agm007906504
_cell_length_a     6.34153
_cell_length_b     6.34153
_cell_length_c     5.81753
_cell_angle_alpha  78.83944
_cell_angle_beta   78.83944
_cell_angle_gamma  108.15506
_cell_volume       209.85785
_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
  Pu1 Pu 0.85440 0.14560 0.25000 1.00000
  Pu2 Pu 0.14560 0.85440 0.75000 1.00000
  In1 In 0.34223 0.65777 0.25000 1.00000
  In2 In 0.65777 0.34223 0.75000 1.00000
  H1 H 0.44101 0.01174 0.38200 1.00000
  H2 H 0.98826 0.55899 0.11800 1.00000
  H3 H 0.55899 0.98826 0.61800 1.00000
  H4 H 0.01174 0.44101 0.88200 1.00000
  H5 H 0.18645 0.19289 0.42637 1.00000
  H6 H 0.80711 0.81355 0.07363 1.00000
  H7 H 0.81355 0.80711 0.57363 1.00000
  H8 H 0.19289 0.18645 0.92637 1.00000
  H9 H 0.53272 0.33787 0.12738 1.00000
  H10 H 0.66213 0.46728 0.37262 1.00000
  H11 H 0.46728 0.66213 0.87262 1.00000
  H12 H 0.33787 0.53272 0.62738 1.00000
  Ir1 Ir 0.09417 0.31716 0.66286 1.00000
  Ir2 Ir 0.68284 0.90583 0.83714 1.00000
  Ir3 Ir 0.90583 0.68284 0.33714 1.00000
  Ir4 Ir 0.31716 0.09417 0.16286 1.00000
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