Mg2Ni6N

Alexandria ALEX

Alex-ID: agm005779178 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Mg2Ni6N

Alex-ID

agm005779178

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

203.93

Å³

晶胞参数 a

5.2464

晶胞参数 b

5.2441

晶胞参数 c

7.4122

α 角

90.00

β 角

89.99

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg2Ni6N

4.00 · 22.2%

12.00 · 66.7%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0432

eV/atom

形成能

-0.2455

eV/atom

校正后总能量

-96.1088

原始总能量

-96.1088

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.8107

总磁矩

-0.0006

μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

MgNi2 Mg3N2 Ni

计算时间

2023-07-08 23:31:26.059628

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: agm005779178).

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 agm005779178
data_agm005779178
_cell_length_a     5.24643
_cell_length_b     5.24408
_cell_length_c     7.41224
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99193
_cell_angle_gamma  90.00000
_cell_volume       203.93061
_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 0.00005 0.49998 0.74994 1.00000
  Mg2 Mg 0.49995 0.99998 0.75006 1.00000
  Mg3 Mg 0.50005 0.00002 0.24994 1.00000
  Mg4 Mg 0.99995 0.50002 0.25006 1.00000
  Ni1 Ni 0.99993 0.00002 0.24489 1.00000
  Ni2 Ni 0.74449 0.74472 0.50004 1.00000
  Ni3 Ni 0.75543 0.75537 0.99996 1.00000
  Ni4 Ni 0.74457 0.25537 0.50004 1.00000
  Ni5 Ni 0.75551 0.24472 0.99996 1.00000
  Ni6 Ni 0.50007 0.50002 0.25511 1.00000
  Ni7 Ni 0.00007 0.99998 0.75511 1.00000
  Ni8 Ni 0.25551 0.25528 0.49996 1.00000
  Ni9 Ni 0.24457 0.24463 0.00004 1.00000
  Ni10 Ni 0.25543 0.74463 0.49996 1.00000
  Ni11 Ni 0.24449 0.75528 0.00004 1.00000
  Ni12 Ni 0.49993 0.49998 0.74489 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000

获取直接链接