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NpTa2AlN4

Alexandria ALEX

Alex-ID: agm014655076 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
NpTa2AlN4
Alex-ID
agm014655076
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
177.88
ų
晶胞参数 a
6.3073
Å
晶胞参数 b
6.3073
Å
晶胞参数 c
6.3073
Å
α 角
121.14
°
β 角
118.42
°
γ 角
90.40
°

组成

元素组成（原子分数）
组成信息
化学式
NpTa2AlN4
Np
2.00 · 12.5%
Ta
4.00 · 25.0%
Al
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2941
eV/atom
形成能
-1.1207
eV/atom
校正后总能量
-162.3347
eV
原始总能量
-162.3347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
14.0025
总磁矩
4.0206
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

TaN Np5TaN6 AlN

计算时间

2024-10-15 11:35:03.603956

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: agm014655076).

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 agm014655076
data_agm014655076
_cell_length_a     6.30732
_cell_length_b     6.30732
_cell_length_c     6.30732
_cell_angle_alpha  121.14217
_cell_angle_beta   118.42009
_cell_angle_gamma  90.39557
_cell_volume       177.88447
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  N1 N 0.73680 0.25198 0.01518 1.00000
  N2 N 0.73680 0.72162 0.48482 1.00000
  N3 N 0.26320 0.27838 0.51518 1.00000
  N4 N 0.26320 0.74802 0.98482 1.00000
  N5 N 0.71691 0.74302 0.97389 1.00000
  N6 N 0.26912 0.74302 0.52611 1.00000
  N7 N 0.73088 0.25698 0.47389 1.00000
  N8 N 0.28309 0.25698 0.02611 1.00000
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