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NpAl3Au

Alexandria ALEX

Alex-ID: agm005808564 · 空间群: I4mm (#107)

基础信息

化学式
NpAl3Au
Alex-ID
agm005808564
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
98.99
ų
晶胞参数 a
4.2422
Å
晶胞参数 b
4.2425
Å
晶胞参数 c
6.2653
Å
α 角
70.21
°
β 角
70.21
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
NpAl3Au
Np
1.00 · 20.0%
Al
3.00 · 60.0%
Au
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0599
eV/atom
形成能
-0.2458
eV/atom
校正后总能量
-28.6837
eV
原始总能量
-28.6837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
9.5296
总磁矩
4.1452
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

Np2Al3Au NpAl2 Al2Au

计算时间

2023-07-07 12:44:24.282354

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: agm005808564).

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 agm005808564
data_agm005808564
_cell_length_a     4.24216
_cell_length_b     4.24254
_cell_length_c     6.26531
_cell_angle_alpha  70.21292
_cell_angle_beta   70.21310
_cell_angle_gamma  90.02694
_cell_volume       98.99121
_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 0.38316 0.18665 0.93899 1.00000
  Al1 Al 0.65142 0.95479 0.40263 1.00000
  Al2 Al 0.15118 0.45480 0.40268 1.00000
  Al3 Al 0.79915 0.60270 0.10720 1.00000
  Au1 Au 0.02285 0.82624 0.65962 1.00000
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