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Nd5SbSe4

Alexandria ALEX

Alex-ID: agm063775809 · 空间群: C2/m (#12)

基础信息

化学式
Nd5SbSe4
Alex-ID
agm063775809
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
279.82
ų
晶胞参数 a
7.4361
Å
晶胞参数 b
7.4361
Å
晶胞参数 c
10.4763
Å
α 角
62.11
°
β 角
117.89
°
γ 角
146.38
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5SbSe4
Nd
5.00 · 50.0%
Sb
1.00 · 10.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-1.7038
eV/atom
校正后总能量
-58.9842
eV
原始总能量
-58.9842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
5.1846
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_122_spg8

分解产物

Nd5SbSe4

计算时间

2025-03-07 12:16:05

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: agm063775809).

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 agm063775809
data_agm063775809
_cell_length_a     7.43607
_cell_length_b     7.43607
_cell_length_c     10.47634
_cell_angle_alpha  62.10690
_cell_angle_beta   117.89310
_cell_angle_gamma  146.38108
_cell_volume       279.82353
_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 0.79749 0.20251 0.69086 1.00000
  Nd2 Nd 0.20251 0.79749 0.30914 1.00000
  Nd3 Nd 0.60503 0.39497 0.89508 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.39497 0.60503 0.10492 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.40361 0.59639 0.60200 1.00000
  Se2 Se 0.79733 0.20267 0.20450 1.00000
  Se3 Se 0.20267 0.79733 0.79550 1.00000
  Se4 Se 0.59639 0.40361 0.39800 1.00000
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