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Mg3Cr2AgN6

Alexandria ALEX

Alex-ID: agm047490610 · 空间群: C2/m (#12)

基础信息

化学式
Mg3Cr2AgN6
Alex-ID
agm047490610
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
120.54
ų
晶胞参数 a
5.2945
Å
晶胞参数 b
5.2945
Å
晶胞参数 c
5.2934
Å
α 角
79.78
°
β 角
79.78
°
γ 角
119.73
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Cr2AgN6
Mg
3.00 · 25.0%
Cr
2.00 · 16.7%
Ag
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4156
eV/atom
形成能
-0.3456
eV/atom
校正后总能量
-78.7442
eV
原始总能量
-78.7442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
5.8309
总磁矩
1.4911
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Mg3CrN4 MgCrN2 N2 Ag

计算时间

2024-08-08 02:06:32.127746

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: agm047490610).

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 agm047490610
data_agm047490610
_cell_length_a     5.29454
_cell_length_b     5.29454
_cell_length_c     5.29341
_cell_angle_alpha  79.77797
_cell_angle_beta   79.77797
_cell_angle_gamma  119.72659
_cell_volume       120.54039
_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 0.84053 0.15947 0.00000 1.00000
  Mg2 Mg 0.15947 0.84053 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.67055 0.32945 0.50000 1.00000
  Cr2 Cr 0.32945 0.67055 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  N1 N 0.55411 0.92545 0.72523 1.00000
  N2 N 0.71041 0.71041 0.26347 1.00000
  N3 N 0.44589 0.07455 0.27477 1.00000
  N4 N 0.92545 0.55411 0.72523 1.00000
  N5 N 0.28959 0.28959 0.73653 1.00000
  N6 N 0.07455 0.44589 0.27477 1.00000
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