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Nd3SnSe

Alexandria ALEX

Alex-ID: agm005859366 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Nd3SnSe
Alex-ID
agm005859366
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
607.56
ų
晶胞参数 a
4.3206
Å
晶胞参数 b
8.8264
Å
晶胞参数 c
15.9319
Å
α 角
90.00
°
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
Nd3SnSe
Nd
12.00 · 60.0%
Sn
4.00 · 20.0%
Se
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-1.0625
eV/atom
校正后总能量
-108.4920
eV
原始总能量
-108.4920
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
18.8024
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC3_148_spg62

分解产物

Nd10Sn6Se Nd NdSe

计算时间

2023-07-05 20:15:26.259869

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: agm005859366).

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 agm005859366
data_agm005859366
_cell_length_a     4.32059
_cell_length_b     8.82636
_cell_length_c     15.93188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.56331
_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 0.25000 0.34671 0.53812 1.00000
  Nd2 Nd 0.75000 0.82968 0.21565 1.00000
  Nd3 Nd 0.75000 0.52088 0.89032 1.00000
  Nd4 Nd 0.75000 0.02088 0.60968 1.00000
  Nd5 Nd 0.75000 0.65329 0.46188 1.00000
  Nd6 Nd 0.25000 0.97912 0.39032 1.00000
  Nd7 Nd 0.25000 0.84671 0.96188 1.00000
  Nd8 Nd 0.75000 0.32968 0.28435 1.00000
  Nd9 Nd 0.25000 0.67032 0.71565 1.00000
  Nd10 Nd 0.25000 0.17032 0.78435 1.00000
  Nd11 Nd 0.75000 0.15329 0.03812 1.00000
  Nd12 Nd 0.25000 0.47912 0.10968 1.00000
  Sn1 Sn 0.75000 0.89190 0.80860 1.00000
  Sn2 Sn 0.25000 0.10810 0.19140 1.00000
  Sn3 Sn 0.75000 0.39190 0.69140 1.00000
  Sn4 Sn 0.25000 0.60810 0.30860 1.00000
  Se1 Se 0.25000 0.31283 0.94786 1.00000
  Se2 Se 0.25000 0.81283 0.55214 1.00000
  Se3 Se 0.75000 0.18717 0.44786 1.00000
  Se4 Se 0.75000 0.68717 0.05214 1.00000
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