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Mg2WN2

Alexandria ALEX

Alex-ID: agm005506579 · 空间群: C2/m (#12)

基础信息

化学式
Mg2WN2
Alex-ID
agm005506579
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
119.34
ų
晶胞参数 a
5.2250
Å
晶胞参数 b
5.2250
Å
晶胞参数 c
6.1225
Å
α 角
73.28
°
β 角
73.28
°
γ 角
48.81
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2WN2
Mg
4.00 · 40.0%
W
2.00 · 20.0%
N
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3123
eV/atom
形成能
-0.5769
eV/atom
校正后总能量
-69.8638
eV
原始总能量
-69.8638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0688
eV
费米能级态密度
6.0975
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2_484_spg12

分解产物

Mg3N2 MgWN2 W

计算时间

2023-03-20 11:34:25.991473

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: agm005506579).

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 agm005506579
data_agm005506579
_cell_length_a     5.22499
_cell_length_b     5.22499
_cell_length_c     6.12250
_cell_angle_alpha  73.28202
_cell_angle_beta   73.28202
_cell_angle_gamma  48.80862
_cell_volume       119.34061
_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 0.66169 0.66169 0.42656 1.00000
  Mg2 Mg 0.33831 0.33831 0.57344 1.00000
  Mg3 Mg 0.99474 0.99474 0.26586 1.00000
  Mg4 Mg 0.00526 0.00526 0.73414 1.00000
  W1 W 0.31968 0.31968 0.07412 1.00000
  W2 W 0.68032 0.68032 0.92588 1.00000
  N1 N 0.17585 0.17585 0.39650 1.00000
  N2 N 0.82415 0.82415 0.60350 1.00000
  N3 N 0.50558 0.50558 0.77675 1.00000
  N4 N 0.49442 0.49442 0.22325 1.00000
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