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NpNb2(CrN2)3

Alexandria ALEX

Alex-ID: agm037009727 · 空间群: C2/m (#12)

基础信息

化学式
NpNb2(CrN2)3
Alex-ID
agm037009727
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
124.83
ų
晶胞参数 a
6.8758
Å
晶胞参数 b
6.8758
Å
晶胞参数 c
6.1246
Å
α 角
78.48
°
β 角
78.48
°
γ 角
26.13
°

组成

元素组成(原子分数)
组成信息
化学式
NpNb2(CrN2)3
Np
1.00 · 8.3%
Nb
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1596
eV/atom
形成能
-0.8707
eV/atom
校正后总能量
-120.1131
eV
原始总能量
-120.1131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
8.1402
总磁矩
8.7528
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

NpCrN2 NbN CrN

计算时间

2024-08-08 02:46:21.292776

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: agm037009727).

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 agm037009727
data_agm037009727
_cell_length_a     6.87584
_cell_length_b     6.87584
_cell_length_c     6.12462
_cell_angle_alpha  78.48106
_cell_angle_beta   78.48106
_cell_angle_gamma  26.13303
_cell_volume       124.82764
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.82772 0.82772 0.34660 1.00000
  Nb2 Nb 0.17228 0.17228 0.65340 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.82873 0.82873 0.82735 1.00000
  Cr3 Cr 0.17127 0.17127 0.17265 1.00000
  N1 N 0.32671 0.32671 0.07709 1.00000
  N2 N 0.65951 0.65951 0.40112 1.00000
  N3 N 0.67329 0.67329 0.92291 1.00000
  N4 N 0.99732 0.99732 0.72703 1.00000
  N5 N 0.00268 0.00268 0.27297 1.00000
  N6 N 0.34049 0.34049 0.59888 1.00000
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