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Np4In12W

Alexandria ALEX

Alex-ID: agm099489293 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Np4In12W
Alex-ID
agm099489293
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
431.50
ų
晶胞参数 a
9.3179
Å
晶胞参数 b
9.3179
Å
晶胞参数 c
4.9698
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
Np4In12W
Np
4.00 · 23.5%
In
12.00 · 70.6%
W
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.2405
eV/atom
形成能
0.2405
eV/atom
校正后总能量
-93.8641
eV
原始总能量
-93.8641
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
48.9832
总磁矩
17.2777
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

Np In W

计算时间

2025-04-16 06:27:20

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: agm099489293).

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 agm099489293
data_agm099489293
_cell_length_a     9.31790
_cell_length_b     9.31790
_cell_length_c     4.96983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.49637
_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 0.25514 0.25514 0.00000 1.00000
  Np2 Np 0.74486 0.25514 0.00000 1.00000
  Np3 Np 0.25514 0.74486 0.00000 1.00000
  Np4 Np 0.74486 0.74486 0.00000 1.00000
  In1 In 0.50000 0.21003 0.50000 1.00000
  In2 In 0.00000 0.24206 0.50000 1.00000
  In3 In 0.50000 0.78997 0.50000 1.00000
  In4 In 0.00000 0.75794 0.50000 1.00000
  In5 In 0.21003 0.50000 0.50000 1.00000
  In6 In 0.78997 0.50000 0.50000 1.00000
  In7 In 0.24206 0.00000 0.50000 1.00000
  In8 In 0.75794 0.00000 0.50000 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.00000 0.50000 0.00000 1.00000
  In11 In 0.50000 0.00000 0.00000 1.00000
  In12 In 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
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