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NaSm3Te4

Alexandria ALEX

Alex-ID: agm017201928 · 空间群: R-3m (#166)

基础信息

化学式
NaSm3Te4
Alex-ID
agm017201928
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
256.18
ų
晶胞参数 a
15.1112
Å
晶胞参数 b
15.1112
Å
晶胞参数 c
15.1112
Å
α 角
16.96
°
β 角
16.96
°
γ 角
16.96
°

组成

元素组成(原子分数)
组成信息
化学式
NaSm3Te4
Na
1.00 · 12.5%
Sm
3.00 · 37.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-1.3538
eV/atom
校正后总能量
-38.8868
eV
原始总能量
-38.8868
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6548
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1462_spg12

分解产物

Na3Sm5Te8 SmTe

计算时间

2025-03-12 01:39:40

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: agm017201928).

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 agm017201928
data_agm017201928
_cell_length_a     15.11124
_cell_length_b     15.11124
_cell_length_c     15.11124
_cell_angle_alpha  16.96132
_cell_angle_beta   16.96132
_cell_angle_gamma  16.96132
_cell_volume       256.17774
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24856 0.24856 0.24856 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.75144 0.75144 0.75144 1.00000
  Te1 Te 0.37807 0.37807 0.37807 1.00000
  Te2 Te 0.12606 0.12606 0.12606 1.00000
  Te3 Te 0.62193 0.62193 0.62193 1.00000
  Te4 Te 0.87394 0.87394 0.87394 1.00000
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