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Nd8AlSe6

Alexandria ALEX

Alex-ID: agm006019754 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Nd8AlSe6
Alex-ID
agm006019754
元素数
3
位点数
15
空间群
P-3 (#147)
晶系
trigonal
体积
432.76
ų
晶胞参数 a
4.2171
Å
晶胞参数 b
10.8856
Å
晶胞参数 c
10.8856
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd8AlSe6
Nd
8.00 · 53.3%
Al
1.00 · 6.7%
Se
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1992
eV/atom
形成能
-1.3187
eV/atom
校正后总能量
-82.6486
eV
原始总能量
-82.6486
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
13.7069
总磁矩
0.0004
μB

其他信息

原型 ID

AB6C8_81_spg147

分解产物

Nd2AlSe Nd NdSe

计算时间

2023-08-30 23:58:45.345336

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: agm006019754).

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 agm006019754
data_agm006019754
_cell_length_a     4.21708
_cell_length_b     10.88564
_cell_length_c     10.88564
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       432.76264
_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 0.74953 0.96515 0.28533 1.00000
  Nd2 Nd 0.74953 0.71467 0.67982 1.00000
  Nd3 Nd 0.74953 0.32018 0.03485 1.00000
  Nd4 Nd 0.25047 0.03485 0.71467 1.00000
  Nd5 Nd 0.25047 0.28533 0.32018 1.00000
  Nd6 Nd 0.25047 0.67982 0.96515 1.00000
  Nd7 Nd 0.75039 0.33333 0.66667 1.00000
  Nd8 Nd 0.24961 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74803 0.64756 0.13075 1.00000
  Se2 Se 0.74803 0.86925 0.51681 1.00000
  Se3 Se 0.74803 0.48319 0.35244 1.00000
  Se4 Se 0.25197 0.35244 0.86925 1.00000
  Se5 Se 0.25197 0.13075 0.48319 1.00000
  Se6 Se 0.25197 0.51681 0.64756 1.00000
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