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Nb2BAu6

Alexandria ALEX

Alex-ID: agm002200643 · 空间群: Fm-3m (#225)

基础信息

化学式
Nb2BAu6
Alex-ID
agm002200643
元素数
3
位点数
9
空间群
Fm-3m (#225)
晶系
cubic
体积
156.46
ų
晶胞参数 a
6.0484
Å
晶胞参数 b
6.0483
Å
晶胞参数 c
6.0483
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2BAu6
Nb
2.00 · 22.2%
B
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.5287
eV/atom
形成能
0.3122
eV/atom
校正后总能量
-43.6710
eV
原始总能量
-43.6710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
5.0268
总磁矩
3.1895
μB

其他信息

原型 ID

AB2C6_2_spg225

分解产物

NbAu3 NbB Au

计算时间

2018-07-06 09:51:17

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: agm002200643).

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 agm002200643
data_agm002200643
_cell_length_a     6.04836
_cell_length_b     6.04834
_cell_length_c     6.04834
_cell_angle_alpha  59.99991
_cell_angle_beta   59.99987
_cell_angle_gamma  59.99989
_cell_volume       156.45657
_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 0.25000 0.25000 0.25000 1.00000
  Nb2 Nb 0.75000 0.75000 0.75000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.24322 0.75678 0.75678 1.00000
  Au2 Au 0.75677 0.75677 0.24323 1.00000
  Au3 Au 0.24323 0.75677 0.24323 1.00000
  Au4 Au 0.75678 0.24322 0.24322 1.00000
  Au5 Au 0.75677 0.24323 0.75677 1.00000
  Au6 Au 0.24323 0.24323 0.75677 1.00000
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