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Nb5Mo3Ir

Alexandria ALEX

Alex-ID: agm072336476 · 空间群: Cm (#8)

基础信息

化学式
Nb5Mo3Ir
Alex-ID
agm072336476
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
152.01
ų
晶胞参数 a
5.3641
Å
晶胞参数 b
5.3641
Å
晶胞参数 c
7.0176
Å
α 角
78.04
°
β 角
78.04
°
γ 角
50.66
°

组成

元素组成(原子分数)
组成信息
化学式
Nb5Mo3Ir
Nb
5.00 · 55.6%
Mo
3.00 · 33.3%
Ir
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0938
eV/atom
形成能
-0.1692
eV/atom
校正后总能量
-93.2258
eV
原始总能量
-93.2258
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
4.2813
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_337_spg8

分解产物

Nb6Mo5Ir NbMo Nb3Ir

计算时间

2024-09-24 15:19:22.944618

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: agm072336476).

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 agm072336476
data_agm072336476
_cell_length_a     5.36414
_cell_length_b     5.36414
_cell_length_c     7.01762
_cell_angle_alpha  78.04127
_cell_angle_beta   78.04127
_cell_angle_gamma  50.65865
_cell_volume       152.00649
_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 0.15375 0.15375 0.55939 1.00000
  Nb2 Nb 0.59774 0.59774 0.90162 1.00000
  Nb3 Nb 0.81962 0.81962 0.55853 1.00000
  Nb4 Nb 0.92723 0.92723 0.90546 1.00000
  Nb5 Nb 0.48681 0.48681 0.55973 1.00000
  Mo1 Mo 0.37551 0.37551 0.22742 1.00000
  Mo2 Mo 0.70830 0.70830 0.22727 1.00000
  Mo3 Mo 0.03960 0.03960 0.22863 1.00000
  Ir1 Ir 0.26310 0.26310 0.89689 1.00000
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