Nb4MoN5

Alexandria ALEX

Alex-ID: agm066417077 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nb4MoN5

Alex-ID

agm066417077

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

109.15

Å³

晶胞参数 a

4.5061

晶胞参数 b

5.4177

晶胞参数 c

5.3261

α 角

80.32

β 角

67.57

γ 角

65.27

组成

元素组成（原子分数）

组成信息

化学式

Nb4MoN5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.1993

eV/atom

形成能

-0.9317

eV/atom

校正后总能量

-100.1895

原始总能量

-100.1895

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.1653

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_3_spg79

分解产物

MoN NbN

计算时间

2024-08-14 16:18:35.233390

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: agm066417077).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm066417077
data_agm066417077
_cell_length_a     4.50610
_cell_length_b     5.41767
_cell_length_c     5.32608
_cell_angle_alpha  80.32085
_cell_angle_beta   67.56502
_cell_angle_gamma  65.26935
_cell_volume       109.15417
_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 0.17896 0.39877 0.18403 1.00000
  Nb2 Nb 0.34607 0.82052 0.40331 1.00000
  Nb3 Nb 0.65393 0.17948 0.59669 1.00000
  Nb4 Nb 0.82104 0.60123 0.81597 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.66548 0.40272 0.21280 1.00000
  N2 N 0.86805 0.78713 0.39819 1.00000
  N3 N 0.13195 0.21287 0.60181 1.00000
  N4 N 0.33452 0.59728 0.78720 1.00000
  N5 N 0.50000 0.00000 0.00000 1.00000

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