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Pu2Th4In3

Alexandria ALEX

Alex-ID: agm005665973 · 空间群: P-1 (#2)

基础信息

化学式
Pu2Th4In3
Alex-ID
agm005665973
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
518.32
ų
晶胞参数 a
6.2964
Å
晶胞参数 b
10.3313
Å
晶胞参数 c
8.8932
Å
α 角
72.27
°
β 角
76.41
°
γ 角
99.31
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Th4In3
Pu
4.00 · 22.2%
Th
8.00 · 44.4%
In
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1086
eV/atom
形成能
-0.0749
eV/atom
校正后总能量
-134.6724
eV
原始总能量
-134.6724
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
33.0503
总磁矩
22.8975
μB

其他信息

原型 ID

A2B3C4_1063_spg2

分解产物

ThIn Th3In Pu

计算时间

2023-06-27 18:01:49.047976

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: agm005665973).

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 agm005665973
data_agm005665973
_cell_length_a     6.29643
_cell_length_b     10.33132
_cell_length_c     8.89325
_cell_angle_alpha  72.26944
_cell_angle_beta   76.41165
_cell_angle_gamma  99.31100
_cell_volume       518.31576
_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 0.70530 0.13140 0.36367 1.00000
  Pu2 Pu 0.92336 0.61130 0.89003 1.00000
  Pu3 Pu 0.29470 0.86860 0.63633 1.00000
  Pu4 Pu 0.07664 0.38870 0.10997 1.00000
  Th1 Th 0.50834 0.90366 0.22159 1.00000
  Th2 Th 0.99267 0.70973 0.18524 1.00000
  Th3 Th 0.49166 0.09634 0.77841 1.00000
  Th4 Th 0.00733 0.29027 0.81476 1.00000
  Th5 Th 0.18156 0.15495 0.45816 1.00000
  Th6 Th 0.53573 0.51995 0.70856 1.00000
  Th7 Th 0.81844 0.84505 0.54184 1.00000
  Th8 Th 0.46427 0.48005 0.29144 1.00000
  In1 In 0.08511 0.04818 0.13657 1.00000
  In2 In 0.46814 0.72643 0.94341 1.00000
  In3 In 0.91489 0.95182 0.86343 1.00000
  In4 In 0.53186 0.27357 0.05659 1.00000
  In5 In 0.14616 0.61400 0.52683 1.00000
  In6 In 0.85384 0.38600 0.47317 1.00000
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