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NbV2MoN6

Alexandria ALEX

Alex-ID: agm058969873 · 空间群: P2_1/c (#14)

基础信息

化学式
NbV2MoN6
Alex-ID
agm058969873
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
209.72
ų
晶胞参数 a
5.5565
Å
晶胞参数 b
4.9080
Å
晶胞参数 c
9.0696
Å
α 角
57.98
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbV2MoN6
Nb
2.00 · 10.0%
V
4.00 · 20.0%
Mo
2.00 · 10.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.4018
eV/atom
形成能
-0.5733
eV/atom
校正后总能量
-185.1710
eV
原始总能量
-185.1710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.1373
总磁矩
4.1484
μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Nb5N6 MoN2 VN N2

计算时间

2024-10-15 13:24:37.887915

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: agm058969873).

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 agm058969873
data_agm058969873
_cell_length_a     5.55653
_cell_length_b     4.90797
_cell_length_c     9.06961
_cell_angle_alpha  57.98493
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.72180
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  V1 V 0.44078 0.79286 0.25166 1.00000
  V2 V 0.05922 0.79286 0.75166 1.00000
  V3 V 0.55922 0.20714 0.74834 1.00000
  V4 V 0.94078 0.20714 0.24834 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.20133 0.91319 0.40389 1.00000
  N2 N 0.29867 0.91319 0.90389 1.00000
  N3 N 0.79867 0.08681 0.59611 1.00000
  N4 N 0.70133 0.08681 0.09611 1.00000
  N5 N 0.19862 0.21302 0.09549 1.00000
  N6 N 0.30138 0.21302 0.59549 1.00000
  N7 N 0.80138 0.78698 0.90451 1.00000
  N8 N 0.69862 0.78698 0.40451 1.00000
  N9 N 0.05069 0.57121 0.24489 1.00000
  N10 N 0.44931 0.57121 0.74489 1.00000
  N11 N 0.94931 0.42879 0.75511 1.00000
  N12 N 0.55069 0.42879 0.25511 1.00000
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