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DyMg4Mo3N8

Alexandria ALEX

Alex-ID: agm047676151 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
DyMg4Mo3N8
Alex-ID
agm047676151
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
171.54
ų
晶胞参数 a
6.3140
Å
晶胞参数 b
6.3140
Å
晶胞参数 c
6.3140
Å
α 角
58.42
°
β 角
58.42
°
γ 角
58.42
°

组成

元素组成（原子分数）
组成信息
化学式
DyMg4Mo3N8
Dy
1.00 · 6.3%
Mg
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2743
eV/atom
形成能
-0.8765
eV/atom
校正后总能量
-121.1197
eV
原始总能量
-121.1197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.8176
总磁矩
-0.0006
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Mg3MoN4 MgMoN2 DyN

计算时间

2024-08-15 00:37:44.471451

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: agm047676151).

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 agm047676151
data_agm047676151
_cell_length_a     6.31401
_cell_length_b     6.31401
_cell_length_c     6.31401
_cell_angle_alpha  58.41573
_cell_angle_beta   58.41573
_cell_angle_gamma  58.41573
_cell_volume       171.53865
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  N1 N 0.72979 0.25787 0.25787 1.00000
  N2 N 0.25787 0.25787 0.72979 1.00000
  N3 N 0.25192 0.25192 0.25192 1.00000
  N4 N 0.25787 0.72979 0.25787 1.00000
  N5 N 0.74213 0.27021 0.74213 1.00000
  N6 N 0.74808 0.74808 0.74808 1.00000
  N7 N 0.74213 0.74213 0.27021 1.00000
  N8 N 0.27021 0.74213 0.74213 1.00000
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