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Na4Nd3SmTe8

Alexandria ALEX

Alex-ID: agm050422022 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na4Nd3SmTe8
Alex-ID
agm050422022
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
540.49
ų
晶胞参数 a
9.2100
Å
晶胞参数 b
9.2100
Å
晶胞参数 c
9.2100
Å
α 角
59.05
°
β 角
59.05
°
γ 角
59.05
°

组成

元素组成（原子分数）
组成信息
化学式
Na4Nd3SmTe8
Na
4.00 · 25.0%
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-1.3272
eV/atom
校正后总能量
-70.6861
eV
原始总能量
-70.6861
eV

电子结构

间接带隙
1.1227
eV
直接带隙
1.1227
eV
费米能级态密度
-0.0038
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Na3Nd(SmTe3)2 NaNdTe2

计算时间

2024-11-15 09:09:47.547480

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: agm050422022).

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 agm050422022
data_agm050422022
_cell_length_a     9.21005
_cell_length_b     9.21005
_cell_length_c     9.21005
_cell_angle_alpha  59.05295
_cell_angle_beta   59.05295
_cell_angle_gamma  59.05295
_cell_volume       540.49172
_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
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.75143 0.25517 0.25517 1.00000
  Te2 Te 0.25517 0.75143 0.25517 1.00000
  Te3 Te 0.24653 0.24653 0.24653 1.00000
  Te4 Te 0.25517 0.25517 0.75143 1.00000
  Te5 Te 0.74483 0.74483 0.24857 1.00000
  Te6 Te 0.75347 0.75347 0.75347 1.00000
  Te7 Te 0.74483 0.24857 0.74483 1.00000
  Te8 Te 0.24857 0.74483 0.74483 1.00000
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