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Pu2H3I

Alexandria ALEX

Alex-ID: agm005808070 · 空间群: C2/m (#12)

基础信息

化学式
Pu2H3I
Alex-ID
agm005808070
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
197.50
ų
晶胞参数 a
4.0128
Å
晶胞参数 b
7.2443
Å
晶胞参数 c
7.6198
Å
α 角
110.99
°
β 角
90.00
°
γ 角
106.08
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2H3I
Pu
4.00 · 33.3%
H
6.00 · 50.0%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0651
eV/atom
形成能
-0.5421
eV/atom
校正后总能量
-86.3721
eV
原始总能量
-86.3721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
32.6079
总磁矩
24.0024
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

PuHI Pu2H5 Pu

计算时间

2023-07-10 01:00:08.334107

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: agm005808070).

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 agm005808070
data_agm005808070
_cell_length_a     4.01277
_cell_length_b     7.24430
_cell_length_c     7.61979
_cell_angle_alpha  110.98654
_cell_angle_beta   90.00000
_cell_angle_gamma  106.07889
_cell_volume       197.50315
_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 0.46986 0.93973 0.74020 1.00000
  Pu2 Pu 0.53014 0.06027 0.25980 1.00000
  Pu3 Pu 0.83377 0.66753 0.37309 1.00000
  Pu4 Pu 0.16623 0.33247 0.62691 1.00000
  H1 H 0.30540 0.61080 0.53183 1.00000
  H2 H 0.98731 0.97463 0.63161 1.00000
  H3 H 0.58465 0.16929 0.59759 1.00000
  H4 H 0.41535 0.83071 0.40241 1.00000
  H5 H 0.01269 0.02537 0.36839 1.00000
  H6 H 0.69460 0.38920 0.46817 1.00000
  I1 I 0.85129 0.70257 0.93715 1.00000
  I2 I 0.14871 0.29743 0.06285 1.00000
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