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NbNiAu

Alexandria ALEX

Alex-ID: agm005679143 · 空间群: C2/m (#12)

基础信息

化学式
NbNiAu
Alex-ID
agm005679143
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
93.40
ų
晶胞参数 a
2.9675
Å
晶胞参数 b
4.8303
Å
晶胞参数 c
7.5222
Å
α 角
113.20
°
β 角
90.00
°
γ 角
107.89
°

组成

元素组成(原子分数)
组成信息
化学式
NbNiAu
Nb
2.00 · 33.3%
Ni
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.1748
eV/atom
校正后总能量
-39.3106
eV
原始总能量
-39.3106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0252
eV
费米能级态密度
3.5705
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9521_spg12

分解产物

Nb3Au2 NbNi3 NbAu2

计算时间

2023-06-17 22:58:24.662892

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: agm005679143).

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 agm005679143
data_agm005679143
_cell_length_a     2.96752
_cell_length_b     4.83026
_cell_length_c     7.52218
_cell_angle_alpha  113.20496
_cell_angle_beta   90.00000
_cell_angle_gamma  107.88939
_cell_volume       93.40070
_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
  Nb1 Nb 0.99570 0.99139 0.22033 1.00000
  Nb2 Nb 0.00430 0.00861 0.77967 1.00000
  Ni1 Ni 0.33000 0.66000 0.92454 1.00000
  Ni2 Ni 0.67000 0.34000 0.07546 1.00000
  Au1 Au 0.66838 0.33676 0.59521 1.00000
  Au2 Au 0.33162 0.66324 0.40479 1.00000
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