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Nb3Mo8

Alexandria ALEX

Alex-ID: agm009795201 · 空间群: C2/m (#12)

基础信息

化学式
Nb3Mo8
Alex-ID
agm009795201
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
180.61
ų
晶胞参数 a
14.5695
Å
晶胞参数 b
14.5695
Å
晶胞参数 c
2.7935
Å
α 角
86.36
°
β 角
86.36
°
γ 角
17.77
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3Mo8
Nb
3.00 · 27.3%
Mo
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0283
eV/atom
形成能
-0.0872
eV/atom
校正后总能量
-117.8178
eV
原始总能量
-117.8178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.8155
总磁矩
0.0000
μB

其他信息

原型 ID

A3B8_235_spg71

分解产物

NbMo2 NbMo3

计算时间

2024-03-31 06:24:16

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: agm009795201).

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 agm009795201
data_agm009795201
_cell_length_a     14.56952
_cell_length_b     14.56952
_cell_length_c     2.79348
_cell_angle_alpha  86.36141
_cell_angle_beta   86.36141
_cell_angle_gamma  17.77134
_cell_volume       180.61346
_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 0.36279 0.36279 0.08838 1.00000
  Nb2 Nb 0.63721 0.63721 0.91162 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.45446 0.45446 0.37050 1.00000
  Mo2 Mo 0.54554 0.54554 0.62950 1.00000
  Mo3 Mo 0.18292 0.18292 0.54431 1.00000
  Mo4 Mo 0.81708 0.81708 0.45569 1.00000
  Mo5 Mo 0.90870 0.90870 0.71983 1.00000
  Mo6 Mo 0.72791 0.72791 0.18507 1.00000
  Mo7 Mo 0.27209 0.27209 0.81493 1.00000
  Mo8 Mo 0.09130 0.09130 0.28017 1.00000
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