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PuInHgI6

Alexandria ALEX

Alex-ID: agm005100202 · 空间群: P312 (#149)

基础信息

化学式
PuInHgI6
Alex-ID
agm005100202
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
474.76
ų
晶胞参数 a
7.7710
Å
晶胞参数 b
7.7708
Å
晶胞参数 c
9.0780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuInHgI6
Pu
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0488
eV/atom
形成能
-0.6477
eV/atom
校正后总能量
-32.5928
eV
原始总能量
-32.5928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.9483
总磁矩
5.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

InI2 PuI3 HgI

计算时间

2022-12-15 21:56:11.504473

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: agm005100202).

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 agm005100202
data_agm005100202
_cell_length_a     7.77102
_cell_length_b     7.77078
_cell_length_c     9.07800
_cell_angle_alpha  89.99671
_cell_angle_beta   90.00159
_cell_angle_gamma  60.00339
_cell_volume       474.76476
_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 0.66665 0.66668 0.49999 1.00000
  In1 In 0.33329 0.33334 0.49999 1.00000
  Hg1 Hg 0.99997 0.99999 1.00000 1.00000
  I1 I 0.01242 0.35238 0.30893 1.00000
  I2 I 0.35236 0.01245 0.69103 1.00000
  I3 I 0.63516 0.35243 0.69093 1.00000
  I4 I 0.01235 0.63522 0.69105 1.00000
  I5 I 0.35239 0.63519 0.30905 1.00000
  I6 I 0.63518 0.01238 0.30894 1.00000
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