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Na4NdSe8

Alexandria ALEX

Alex-ID: agm097992005 · 空间群: P1 (#1)

基础信息

化学式
Na4NdSe8
Alex-ID
agm097992005
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
371.95
ų
晶胞参数 a
4.8517
Å
晶胞参数 b
10.8927
Å
晶胞参数 c
9.4162
Å
α 角
130.60
°
β 角
81.69
°
γ 角
99.83
°

组成

元素组成(原子分数)
组成信息
化学式
Na4NdSe8
Na
4.00 · 30.8%
Nd
1.00 · 7.7%
Se
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-0.8236
eV/atom
校正后总能量
-48.6807
eV
原始总能量
-48.6807
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
2.3275
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2198_spg1

分解产物

NaNdSe2 NaSe2

计算时间

2025-06-16 22:12:22

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: agm097992005).

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 agm097992005
data_agm097992005
_cell_length_a     4.85169
_cell_length_b     10.89269
_cell_length_c     9.41620
_cell_angle_alpha  130.59507
_cell_angle_beta   81.69198
_cell_angle_gamma  99.82656
_cell_volume       371.94548
_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 0.78981 0.87847 0.13981 1.00000
  Na2 Na 0.23233 0.07738 0.54046 1.00000
  Na3 Na 0.64461 0.54294 0.13247 1.00000
  Na4 Na 0.81558 0.53883 0.63396 1.00000
  Nd1 Nd 0.41474 0.05212 0.93404 1.00000
  Se1 Se 0.57616 0.18058 0.32917 1.00000
  Se2 Se 0.95302 0.25245 0.02230 1.00000
  Se3 Se 0.21747 0.74157 0.16480 1.00000
  Se4 Se 0.58215 0.72959 0.55645 1.00000
  Se5 Se 0.11534 0.25340 0.32233 1.00000
  Se6 Se 0.73368 0.21326 0.77357 1.00000
  Se7 Se 0.31250 0.73049 0.88778 1.00000
  Se8 Se 0.11261 0.80891 0.56285 1.00000
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