MgV5N6

Alexandria ALEX

Alex-ID: agm025643137 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MgV5N6

Alex-ID

agm025643137

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

106.91

Å³

晶胞参数 a

6.5698

晶胞参数 b

6.5698

晶胞参数 c

5.8858

α 角

77.25

β 角

77.25

γ 角

25.60

组成

元素组成（原子分数）

组成信息

化学式

MgV5N6

1.00 · 8.3%

5.00 · 41.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1387

eV/atom

形成能

-1.1628

eV/atom

校正后总能量

-108.8556

原始总能量

-108.8556

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.2122

总磁矩

0.0001

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Mg2VN3 VN

计算时间

2024-10-15 01:21:26.743693

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: agm025643137).

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 agm025643137
data_agm025643137
_cell_length_a     6.56984
_cell_length_b     6.56984
_cell_length_c     5.88579
_cell_angle_alpha  77.25183
_cell_angle_beta   77.25183
_cell_angle_gamma  25.59788
_cell_volume       106.91450
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.17226 0.17226 0.16838 1.00000
  V2 V 0.82774 0.82774 0.83162 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.17078 0.17078 0.66502 1.00000
  V5 V 0.82922 0.82922 0.33498 1.00000
  N1 N 0.66754 0.66754 0.41858 1.00000
  N2 N 0.33616 0.33616 0.08099 1.00000
  N3 N 0.33246 0.33246 0.58142 1.00000
  N4 N 0.99801 0.99801 0.76031 1.00000
  N5 N 0.00199 0.00199 0.23969 1.00000
  N6 N 0.66384 0.66384 0.91901 1.00000

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