导航

HEAS Data Platform · 材料科学计算数据库

SmPuTe2

Alexandria ALEX

Alex-ID: agm040093543 · 空间群: Fd-3m (#227)

基础信息

化学式
SmPuTe2
Alex-ID
agm040093543
元素数
3
位点数
16
空间群
Fd-3m (#227)
晶系
cubic
体积
493.89
ų
晶胞参数 a
8.8726
Å
晶胞参数 b
8.8726
Å
晶胞参数 c
8.8726
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmPuTe2
Sm
4.00 · 25.0%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2594
eV/atom
校正后总能量
-121.5054
eV
原始总能量
-121.5054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
41.5378
总磁矩
-23.8176
μB

其他信息

原型 ID

ABC2_6870_spg141

分解产物

SmPuTe2

计算时间

2024-10-02 09:21:41.456594

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: agm040093543).

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 agm040093543
data_agm040093543
_cell_length_a     8.87257
_cell_length_b     8.87257
_cell_length_c     8.87257
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       493.89271
_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 0.62500 0.62500 0.62500 1.00000
  Sm2 Sm 0.62500 0.12500 0.62500 1.00000
  Sm3 Sm 0.62500 0.62500 0.12500 1.00000
  Sm4 Sm 0.12500 0.62500 0.62500 1.00000
  Pu1 Pu 0.12500 0.12500 0.62500 1.00000
  Pu2 Pu 0.62500 0.12500 0.12500 1.00000
  Pu3 Pu 0.12500 0.12500 0.12500 1.00000
  Pu4 Pu 0.12500 0.62500 0.12500 1.00000
  Te1 Te 0.87569 0.87569 0.87569 1.00000
  Te2 Te 0.87569 0.37294 0.87569 1.00000
  Te3 Te 0.37431 0.87706 0.37431 1.00000
  Te4 Te 0.37431 0.37431 0.37431 1.00000
  Te5 Te 0.37294 0.87569 0.87569 1.00000
  Te6 Te 0.87569 0.87569 0.37294 1.00000
  Te7 Te 0.37431 0.37431 0.87706 1.00000
  Te8 Te 0.87706 0.37431 0.37431 1.00000
获取直接链接