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NbRe5B3

Alexandria ALEX

Alex-ID: agm005969915 · 空间群: P-1 (#2)

基础信息

化学式
NbRe5B3
Alex-ID
agm005969915
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
231.53
ų
晶胞参数 a
6.0817
Å
晶胞参数 b
5.6714
Å
晶胞参数 c
8.0948
Å
α 角
113.10
°
β 角
100.06
°
γ 角
107.19
°

组成

元素组成(原子分数)
组成信息
化学式
NbRe5B3
Nb
2.00 · 11.1%
Re
10.00 · 55.6%
B
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2520
eV/atom
形成能
-0.0962
eV/atom
校正后总能量
-186.4175
eV
原始总能量
-186.4175
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
10.8193
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_230_spg12

分解产物

Nb3B4 Re3B

计算时间

2023-07-31 21:38:08.351824

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: agm005969915).

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 agm005969915
data_agm005969915
_cell_length_a     6.08171
_cell_length_b     5.67136
_cell_length_c     8.09483
_cell_angle_alpha  113.09933
_cell_angle_beta   100.06300
_cell_angle_gamma  107.19122
_cell_volume       231.53167
_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 0.83045 0.72541 0.68953 1.00000
  Nb2 Nb 0.16955 0.27459 0.31047 1.00000
  Re1 Re 0.65088 0.23479 0.29232 1.00000
  Re2 Re 0.32006 0.22445 0.95326 1.00000
  Re3 Re 0.17379 0.73467 0.02510 1.00000
  Re4 Re 0.53867 0.75544 0.37375 1.00000
  Re5 Re 0.46133 0.24456 0.62625 1.00000
  Re6 Re 0.82621 0.26533 0.97490 1.00000
  Re7 Re 0.01586 0.76647 0.37364 1.00000
  Re8 Re 0.67994 0.77555 0.04674 1.00000
  Re9 Re 0.34912 0.76521 0.70768 1.00000
  Re10 Re 0.98414 0.23353 0.62636 1.00000
  B1 B 0.33465 0.50128 0.83678 1.00000
  B2 B 0.33551 0.97826 0.32467 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  B5 B 0.66535 0.49872 0.16322 1.00000
  B6 B 0.66449 0.02174 0.67533 1.00000
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