MgV(PN3)2

Alexandria ALEX

Alex-ID: agm004980652 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MgV(PN3)2

Alex-ID

agm004980652

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

233.26

Å³

晶胞参数 a

5.3615

晶胞参数 b

6.9221

晶胞参数 c

6.9221

α 角

90.35

β 角

72.82

γ 角

72.82

组成

元素组成（原子分数）

组成信息

化学式

MgV(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2057

eV/atom

形成能

-0.6193

eV/atom

校正后总能量

-150.8821

原始总能量

-150.8821

电子结构

间接带隙

0.1084

直接带隙

0.1084

费米能级态密度

2.3058

总磁矩

2.0427

μB

其他信息

原型 ID

ABC2D6_389_spg15

分解产物

Mg2PN3 N2 VN P3N5

计算时间

2022-07-28 00:27:52.117563

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: agm004980652).

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 agm004980652
data_agm004980652
_cell_length_a     5.36150
_cell_length_b     6.92210
_cell_length_c     6.92210
_cell_angle_alpha  90.35269
_cell_angle_beta   72.82104
_cell_angle_gamma  72.82104
_cell_volume       233.25720
_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 0.25000 0.88522 0.11478 1.00000
  Mg2 Mg 0.75000 0.11478 0.88522 1.00000
  V1 V 0.25000 0.19603 0.80397 1.00000
  V2 V 0.75000 0.80397 0.19603 1.00000
  P1 P 0.32438 0.76214 0.60720 1.00000
  P2 P 0.17562 0.39280 0.23786 1.00000
  P3 P 0.67562 0.23786 0.39280 1.00000
  P4 P 0.82438 0.60720 0.76214 1.00000
  N1 N 0.18055 0.95255 0.78734 1.00000
  N2 N 0.31945 0.21266 0.04745 1.00000
  N3 N 0.81945 0.04745 0.21266 1.00000
  N4 N 0.68055 0.78734 0.95255 1.00000
  N5 N 0.42608 0.82814 0.37737 1.00000
  N6 N 0.07392 0.62263 0.17186 1.00000
  N7 N 0.57392 0.17186 0.62263 1.00000
  N8 N 0.92608 0.37737 0.82814 1.00000
  N9 N 0.08588 0.66089 0.60991 1.00000
  N10 N 0.41412 0.39009 0.33911 1.00000
  N11 N 0.91412 0.33911 0.39009 1.00000
  N12 N 0.58588 0.60991 0.66089 1.00000

获取直接链接