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Nd2SmTaN4

Alexandria ALEX

Alex-ID: agm004842001 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Nd2SmTaN4
Alex-ID
agm004842001
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
236.56
ų
晶胞参数 a
6.9394
Å
晶胞参数 b
6.9394
Å
晶胞参数 c
7.0268
Å
α 角
120.42
°
β 角
120.42
°
γ 角
89.84
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2SmTaN4
Nd
4.00 · 25.0%
Sm
2.00 · 12.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-1.4797
eV/atom
校正后总能量
-139.5365
eV
原始总能量
-139.5365
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
3.7147
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

NdSm5N6 Nd4SmN5 NdTaN2

计算时间

2022-07-18 09:24:19.316937

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: agm004842001).

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 agm004842001
data_agm004842001
_cell_length_a     6.93942
_cell_length_b     6.93942
_cell_length_c     7.02684
_cell_angle_alpha  120.41760
_cell_angle_beta   120.41768
_cell_angle_gamma  89.84394
_cell_volume       236.55516
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.99999 0.00000 1.00000 1.00000
  N1 N 0.21931 0.77445 0.99688 1.00000
  N2 N 0.72554 0.28070 0.50312 1.00000
  N3 N 0.27445 0.71929 0.49688 1.00000
  N4 N 0.78071 0.22555 0.00312 1.00000
  N5 N 0.75144 0.74857 0.96312 1.00000
  N6 N 0.75142 0.74856 0.53688 1.00000
  N7 N 0.24858 0.25145 0.46312 1.00000
  N8 N 0.24855 0.25143 0.03688 1.00000
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