导航

HEAS Data Platform · 材料科学计算数据库

Nd4Ge2N

Alexandria ALEX

Alex-ID: agm006040751 · 空间群: Cmce (#64)

基础信息

化学式
Nd4Ge2N
Alex-ID
agm006040751
元素数
3
位点数
14
空间群
Cmce (#64)
晶系
orthorhombic
体积
365.67
ų
晶胞参数 a
6.7139
Å
晶胞参数 b
7.1020
Å
晶胞参数 c
8.3714
Å
α 角
90.00
°
β 角
113.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Ge2N
Nd
8.00 · 57.1%
Ge
4.00 · 28.6%
N
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-0.9074
eV/atom
校正后总能量
-85.2574
eV
原始总能量
-85.2574
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
8.3326
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_25_spg64

分解产物

Nd6N5 Nd4Ge3 Nd

计算时间

2023-10-14 07:25:10

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: agm006040751).

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 agm006040751
data_agm006040751
_cell_length_a     6.71394
_cell_length_b     7.10202
_cell_length_c     8.37142
_cell_angle_alpha  90.00000
_cell_angle_beta   113.64093
_cell_angle_gamma  90.00000
_cell_volume       365.67094
_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 0.82724 0.93988 0.65449 1.00000
  Nd2 Nd 0.17276 0.06012 0.34551 1.00000
  Nd3 Nd 0.67276 0.43988 0.34551 1.00000
  Nd4 Nd 0.32724 0.56012 0.65449 1.00000
  Nd5 Nd 0.73089 0.25000 0.96178 1.00000
  Nd6 Nd 0.76911 0.75000 0.03822 1.00000
  Nd7 Nd 0.23089 0.25000 0.96178 1.00000
  Nd8 Nd 0.26911 0.75000 0.03822 1.00000
  Ge1 Ge 0.63451 0.02711 0.26902 1.00000
  Ge2 Ge 0.36549 0.97289 0.73098 1.00000
  Ge3 Ge 0.86549 0.52711 0.73098 1.00000
  Ge4 Ge 0.13451 0.47289 0.26902 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
获取直接链接