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SmPu2AgTe5

Alexandria ALEX

Alex-ID: agm005160044 · 空间群: Cmc2_1 (#36)

基础信息

化学式
SmPu2AgTe5
Alex-ID
agm005160044
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
545.53
ų
晶胞参数 a
4.3453
Å
晶胞参数 b
9.6932
Å
晶胞参数 c
13.2898
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.95
°

组成

元素组成(原子分数)
组成信息
化学式
SmPu2AgTe5
Sm
2.00 · 11.1%
Pu
4.00 · 22.2%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-0.9088
eV/atom
校正后总能量
-120.2529
eV
原始总能量
-120.2529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
52.6339
总磁矩
0.0722
μB

其他信息

原型 ID

ABC2D5_200_spg36

分解产物

Pu3Te4 PuTe2 Sm5Te9 Ag

计算时间

2023-01-06 15:19:46.604129

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: agm005160044).

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 agm005160044
data_agm005160044
_cell_length_a     4.34534
_cell_length_b     9.69323
_cell_length_c     13.28983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.95249
_cell_volume       545.53035
_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
  Sm1 Sm 0.80443 0.60885 0.50867 1.00000
  Sm2 Sm 0.19557 0.39115 0.00867 1.00000
  Pu1 Pu 0.87637 0.75275 0.80812 1.00000
  Pu2 Pu 0.11339 0.22678 0.68179 1.00000
  Pu3 Pu 0.12363 0.24725 0.30812 1.00000
  Pu4 Pu 0.88661 0.77322 0.18179 1.00000
  Ag1 Ag 0.56664 0.13328 0.95780 1.00000
  Ag2 Ag 0.43336 0.86672 0.45780 1.00000
  Te1 Te 0.36138 0.72277 0.00071 1.00000
  Te2 Te 0.69177 0.38353 0.83698 1.00000
  Te3 Te 0.49853 0.99706 0.77435 1.00000
  Te4 Te 0.28961 0.57923 0.67534 1.00000
  Te5 Te 0.95892 0.91784 0.58021 1.00000
  Te6 Te 0.63862 0.27723 0.50071 1.00000
  Te7 Te 0.30823 0.61647 0.33698 1.00000
  Te8 Te 0.50147 0.00294 0.27435 1.00000
  Te9 Te 0.71039 0.42077 0.17534 1.00000
  Te10 Te 0.04108 0.08216 0.08021 1.00000
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