导航

HEAS Data Platform · 材料科学计算数据库

Mg2Nb(VN2)3

Alexandria ALEX

Alex-ID: agm034391765 · 空间群: C2/m (#12)

基础信息

化学式
Mg2Nb(VN2)3
Alex-ID
agm034391765
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
114.18
ų
晶胞参数 a
6.6912
Å
晶胞参数 b
6.6912
Å
晶胞参数 c
6.0600
Å
α 角
76.20
°
β 角
76.20
°
γ 角
25.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Nb(VN2)3
Mg
2.00 · 16.7%
Nb
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1063
eV/atom
形成能
-1.1634
eV/atom
校正后总能量
-102.2907
eV
原始总能量
-102.2907
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
5.5355
总磁矩
0.4264
μB

其他信息

原型 ID

AB2C3D6_329_spg12

分解产物

Mg2NbN3 VN

计算时间

2024-10-15 12:21:18.918687

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: agm034391765).

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 agm034391765
data_agm034391765
_cell_length_a     6.69119
_cell_length_b     6.69119
_cell_length_c     6.06003
_cell_angle_alpha  76.20496
_cell_angle_beta   76.20496
_cell_angle_gamma  25.72260
_cell_volume       114.18033
_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
  Mg1 Mg 0.82931 0.82931 0.84919 1.00000
  Mg2 Mg 0.17069 0.17069 0.15081 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.82815 0.82815 0.34512 1.00000
  V3 V 0.17185 0.17185 0.65488 1.00000
  N1 N 0.33092 0.33092 0.58550 1.00000
  N2 N 0.66274 0.66274 0.89968 1.00000
  N3 N 0.66908 0.66908 0.41450 1.00000
  N4 N 0.99857 0.99857 0.23827 1.00000
  N5 N 0.00143 0.00143 0.76173 1.00000
  N6 N 0.33726 0.33726 0.10032 1.00000
获取直接链接