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Pu2ThAl2Ru7

Alexandria ALEX

Alex-ID: agm033720276 · 空间群: I4/mmm (#139)

基础信息

化学式
Pu2ThAl2Ru7
Alex-ID
agm033720276
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
201.58
ų
晶胞参数 a
10.9153
Å
晶胞参数 b
10.9153
Å
晶胞参数 c
4.3890
Å
α 角
78.40
°
β 角
78.40
°
γ 角
23.20
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2ThAl2Ru7
Pu
2.00 · 16.7%
Th
1.00 · 8.3%
Al
2.00 · 16.7%
Ru
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-0.2778
eV/atom
校正后总能量
-111.8422
eV
原始总能量
-111.8422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
14.2099
总磁矩
6.0232
μB

其他信息

原型 ID

AB2C2D7_181_spg44

分解产物

ThRu PuAl7Ru8 Ru PuRu2

计算时间

2024-10-23 01:36:53.094212

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: agm033720276).

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 agm033720276
data_agm033720276
_cell_length_a     10.91533
_cell_length_b     10.91533
_cell_length_c     4.38902
_cell_angle_alpha  78.40163
_cell_angle_beta   78.40163
_cell_angle_gamma  23.19529
_cell_volume       201.57882
_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 0.17183 0.17183 0.82811 1.00000
  Pu2 Pu 0.82817 0.82817 0.17189 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33379 0.33379 0.66628 1.00000
  Al2 Al 0.66621 0.66621 0.33372 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.24999 0.24999 0.25001 1.00000
  Ru3 Ru 0.75001 0.75001 0.74999 1.00000
  Ru4 Ru 0.59486 0.59486 0.90507 1.00000
  Ru5 Ru 0.09488 0.09488 0.40506 1.00000
  Ru6 Ru 0.90512 0.90512 0.59494 1.00000
  Ru7 Ru 0.40514 0.40514 0.09493 1.00000
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