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Np2Re2N7

Alexandria ALEX

Alex-ID: agm005572092 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Np2Re2N7
Alex-ID
agm005572092
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
127.85
ų
晶胞参数 a
4.9595
Å
晶胞参数 b
5.0774
Å
晶胞参数 c
5.0774
Å
α 角
90.59
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Np2Re2N7
Np
2.00 · 18.2%
Re
2.00 · 18.2%
N
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.3259
eV/atom
形成能
-0.4149
eV/atom
校正后总能量
-111.0084
eV
原始总能量
-111.0084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
11.1247
总磁矩
3.3597
μB

其他信息

原型 ID

A2B2C7_333_spg12

分解产物

Re2N3 Np4N7 N2

计算时间

2023-06-04 20:40:41.288684

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: agm005572092).

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 agm005572092
data_agm005572092
_cell_length_a     4.95946
_cell_length_b     5.07740
_cell_length_c     5.07740
_cell_angle_alpha  90.59259
_cell_angle_beta   90.00016
_cell_angle_gamma  89.99984
_cell_volume       127.84789
_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 0.75290 0.75290 1.00000
  Np2 Np 0.50000 0.24710 0.24710 1.00000
  Re1 Re 0.00003 0.73140 0.26860 1.00000
  Re2 Re 0.99997 0.26860 0.73140 1.00000
  N1 N 0.75640 0.00004 0.50004 1.00000
  N2 N 0.24360 0.50004 0.00004 1.00000
  N3 N 0.24360 0.99996 0.49996 1.00000
  N4 N 0.75640 0.49996 0.99996 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
  N6 N 0.24236 0.49998 0.50002 1.00000
  N7 N 0.75764 0.50002 0.49998 1.00000
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