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NdMoN3

Alexandria ALEX

Alex-ID: agm005774515 · 空间群: C2/c (#15)

基础信息

化学式
NdMoN3
Alex-ID
agm005774515
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
324.62
ų
晶胞参数 a
6.3566
Å
晶胞参数 b
7.3904
Å
晶胞参数 c
7.3904
Å
α 角
83.55
°
β 角
75.38
°
γ 角
75.38
°

组成

元素组成(原子分数)
组成信息
化学式
NdMoN3
Nd
4.00 · 20.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0672
eV/atom
校正后总能量
-179.1870
eV
原始总能量
-179.1870
eV

电子结构

间接带隙
2.0533
eV
直接带隙
2.2243
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_536_spg15

分解产物

NdMoN3

计算时间

2023-07-05 00:33:09.012281

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: agm005774515).

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 agm005774515
data_agm005774515
_cell_length_a     6.35657
_cell_length_b     7.39039
_cell_length_c     7.39039
_cell_angle_alpha  83.55060
_cell_angle_beta   75.37872
_cell_angle_gamma  75.37872
_cell_volume       324.62084
_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
  Nd1 Nd 0.75000 0.31000 0.69000 1.00000
  Nd2 Nd 0.25000 0.09027 0.90973 1.00000
  Nd3 Nd 0.75000 0.90973 0.09027 1.00000
  Nd4 Nd 0.25000 0.69000 0.31000 1.00000
  Mo1 Mo 0.74240 0.38016 0.20004 1.00000
  Mo2 Mo 0.24240 0.20004 0.38016 1.00000
  Mo3 Mo 0.75760 0.79996 0.61984 1.00000
  Mo4 Mo 0.25760 0.61984 0.79996 1.00000
  N1 N 0.47170 0.34071 0.36546 1.00000
  N2 N 0.65429 0.99988 0.77485 1.00000
  N3 N 0.97170 0.36546 0.34071 1.00000
  N4 N 0.02830 0.63454 0.65929 1.00000
  N5 N 0.85119 0.88363 0.38470 1.00000
  N6 N 0.15429 0.77485 0.99988 1.00000
  N7 N 0.52830 0.65929 0.63454 1.00000
  N8 N 0.84571 0.22515 0.00012 1.00000
  N9 N 0.34571 0.00012 0.22515 1.00000
  N10 N 0.35119 0.38470 0.88363 1.00000
  N11 N 0.14881 0.11637 0.61530 1.00000
  N12 N 0.64881 0.61530 0.11637 1.00000
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