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Sm3Ho3PuTe8

Alexandria ALEX

Alex-ID: agm004701034 · 空间群: R-3m (#166)

基础信息

化学式
Sm3Ho3PuTe8
Alex-ID
agm004701034
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
475.45
ų
晶胞参数 a
8.7510
Å
晶胞参数 b
8.7510
Å
晶胞参数 c
8.7706
Å
α 角
119.93
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Ho3PuTe8
Sm
3.00 · 20.0%
Ho
3.00 · 20.0%
Pu
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0285
eV/atom
形成能
-1.3368
eV/atom
校正后总能量
-87.4241
eV
原始总能量
-87.4241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
20.1722
总磁矩
6.2238
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Sm2(HoTe2)3 SmPuTe2

计算时间

2023-02-24 11:02:15.579277

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: agm004701034).

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 agm004701034
data_agm004701034
_cell_length_a     8.75102
_cell_length_b     8.75100
_cell_length_c     8.77062
_cell_angle_alpha  119.92663
_cell_angle_beta   90.00210
_cell_angle_gamma  119.99995
_cell_volume       475.44983
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25288 0.50574 0.25861 1.00000
  Te2 Te 0.74712 0.49426 0.74139 1.00000
  Te3 Te 0.74293 0.48586 0.24881 1.00000
  Te4 Te 0.25707 0.51414 0.75119 1.00000
  Te5 Te 0.74294 0.00587 0.24880 1.00000
  Te6 Te 0.25706 0.99413 0.75120 1.00000
  Te7 Te 0.26293 0.00588 0.24882 1.00000
  Te8 Te 0.73707 0.99412 0.75118 1.00000
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