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Nd8SbTe4Se3

Alexandria ALEX

Alex-ID: agm004720587 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd8SbTe4Se3
Alex-ID
agm004720587
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
485.32
ų
晶胞参数 a
8.7697
Å
晶胞参数 b
8.8739
Å
晶胞参数 c
8.7693
Å
α 角
119.62
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd8SbTe4Se3
Nd
8.00 · 50.0%
Sb
1.00 · 6.3%
Te
4.00 · 25.0%
Se
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.5604
eV/atom
校正后总能量
-90.3065
eV
原始总能量
-90.3065
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
5.6763
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Nd2SbTe Nd2TeSe

计算时间

2023-02-05 06:28:13.924059

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: agm004720587).

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 agm004720587
data_agm004720587
_cell_length_a     8.76973
_cell_length_b     8.87389
_cell_length_c     8.76928
_cell_angle_alpha  119.61673
_cell_angle_beta   120.00169
_cell_angle_gamma  90.00000
_cell_volume       485.32179
_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
  Nd1 Nd 0.24727 0.72484 0.97789 1.00000
  Nd2 Nd 0.24720 0.72504 0.49441 1.00000
  Nd3 Nd 0.26072 0.28198 0.52143 1.00000
  Nd4 Nd 0.73062 0.72484 0.97789 1.00000
  Nd5 Nd 0.26938 0.27516 0.02211 1.00000
  Nd6 Nd 0.73928 0.71802 0.47857 1.00000
  Nd7 Nd 0.75280 0.27496 0.50559 1.00000
  Nd8 Nd 0.75273 0.27516 0.02211 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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