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Pr2Sm3PuTe6

Alexandria ALEX

Alex-ID: agm044362460 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Sm3PuTe6
Alex-ID
agm044362460
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
379.17
ų
晶胞参数 a
7.7266
Å
晶胞参数 b
7.7266
Å
晶胞参数 c
7.7721
Å
α 角
80.49
°
β 角
99.51
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm3PuTe6
Pr
2.00 · 16.7%
Sm
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-1.3646
eV/atom
校正后总能量
-73.2959
eV
原始总能量
-73.2959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
16.2601
总磁矩
-5.9303
μB

其他信息

原型 ID

AB2C3D6_42_spg12

分解产物

Pr2PuTe3 SmTe

计算时间

2024-11-26 19:40:08.827997

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: agm044362460).

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 agm044362460
data_agm044362460
_cell_length_a     7.72661
_cell_length_b     7.72661
_cell_length_c     7.77210
_cell_angle_alpha  80.48667
_cell_angle_beta   99.51333
_cell_angle_gamma  59.98345
_cell_volume       379.17135
_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
  Pr1 Pr 0.33288 0.33288 0.00000 1.00000
  Pr2 Pr 0.66712 0.66712 0.00000 1.00000
  Sm1 Sm 0.17217 0.17217 0.50000 1.00000
  Sm2 Sm 0.82783 0.82783 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.41093 0.91575 0.25262 1.00000
  Te2 Te 0.24167 0.75833 0.74377 1.00000
  Te3 Te 0.58907 0.08425 0.74738 1.00000
  Te4 Te 0.08425 0.58907 0.25262 1.00000
  Te5 Te 0.75833 0.24167 0.25623 1.00000
  Te6 Te 0.91575 0.41093 0.74738 1.00000
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