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NbMo7

Alexandria ALEX

Alex-ID: agm005547745 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
NbMo7
Alex-ID
agm005547745
元素数
2
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
257.89
ų
晶胞参数 a
6.3652
Å
晶胞参数 b
6.3652
Å
晶胞参数 c
6.3652
Å
α 角
90.03
°
β 角
90.03
°
γ 角
89.97
°

组成

元素组成（原子分数）
组成信息
化学式
NbMo7
Nb
2.00 · 12.5%
Mo
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-0.0512
eV/atom
校正后总能量
-172.5941
eV
原始总能量
-172.5941
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.0752
总磁矩
0.0000
μB

其他信息

原型 ID

AB7_17_spg166

分解产物

NbMo6 Mo

计算时间

2023-05-29 10:28:49.726884

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: agm005547745).

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 agm005547745
data_agm005547745
_cell_length_a     6.36520
_cell_length_b     6.36520
_cell_length_c     6.36520
_cell_angle_alpha  90.03413
_cell_angle_beta   90.03413
_cell_angle_gamma  89.96588
_cell_volume       257.89104
_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 0.87337 0.87337 0.12663 1.00000
  Nb2 Nb 0.12663 0.12663 0.87337 1.00000
  Mo1 Mo 0.62363 0.62363 0.37637 1.00000
  Mo2 Mo 0.62364 0.12618 0.37636 1.00000
  Mo3 Mo 0.12618 0.62364 0.37636 1.00000
  Mo4 Mo 0.12608 0.12608 0.37597 1.00000
  Mo5 Mo 0.87392 0.37597 0.12608 1.00000
  Mo6 Mo 0.37597 0.87392 0.12608 1.00000
  Mo7 Mo 0.37636 0.37636 0.12618 1.00000
  Mo8 Mo 0.62364 0.62364 0.87382 1.00000
  Mo9 Mo 0.62403 0.12608 0.87392 1.00000
  Mo10 Mo 0.12608 0.62403 0.87392 1.00000
  Mo11 Mo 0.87392 0.87392 0.62403 1.00000
  Mo12 Mo 0.87382 0.37636 0.62364 1.00000
  Mo13 Mo 0.37636 0.87382 0.62364 1.00000
  Mo14 Mo 0.37637 0.37637 0.62363 1.00000
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