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NbV3Re

Alexandria ALEX

Alex-ID: agm005779385 · 空间群: C2/m (#12)

基础信息

化学式
NbV3Re
Alex-ID
agm005779385
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
146.17
ų
晶胞参数 a
4.3049
Å
晶胞参数 b
5.3382
Å
晶胞参数 c
6.7861
Å
α 角
98.30
°
β 角
108.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbV3Re
Nb
2.00 · 20.0%
V
6.00 · 60.0%
Re
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0882
eV/atom
形成能
-0.1544
eV/atom
校正后总能量
-101.2910
eV
原始总能量
-101.2910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0240
eV
费米能级态密度
13.7936
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5589_spg12

分解产物

Nb2V3Re V3Re

计算时间

2023-07-06 03:43:59.116452

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: agm005779385).

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 agm005779385
data_agm005779385
_cell_length_a     4.30494
_cell_length_b     5.33818
_cell_length_c     6.78612
_cell_angle_alpha  98.30084
_cell_angle_beta   108.49294
_cell_angle_gamma  90.00000
_cell_volume       146.17220
_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 0.80199 0.85116 0.60399 1.00000
  Nb2 Nb 0.19801 0.14884 0.39601 1.00000
  V1 V 0.00082 0.74879 0.00164 1.00000
  V2 V 0.99918 0.25121 0.99836 1.00000
  V3 V 0.40410 0.05059 0.80820 1.00000
  V4 V 0.59590 0.94941 0.19180 1.00000
  V5 V 0.19626 0.64370 0.39251 1.00000
  V6 V 0.80374 0.35630 0.60749 1.00000
  Re1 Re 0.59818 0.45143 0.19636 1.00000
  Re2 Re 0.40182 0.54857 0.80364 1.00000
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