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Np3(BiN)2

Alexandria ALEX

Alex-ID: agm017496942 · 空间群: C2/m (#12)

基础信息

化学式
Np3(BiN)2
Alex-ID
agm017496942
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
158.49
ų
晶胞参数 a
6.4851
Å
晶胞参数 b
6.4851
Å
晶胞参数 c
7.9483
Å
α 角
59.58
°
β 角
120.42
°
γ 角
146.02
°

组成

元素组成(原子分数)
组成信息
化学式
Np3(BiN)2
Np
3.00 · 42.9%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0763
eV/atom
形成能
-0.7445
eV/atom
校正后总能量
-67.7004
eV
原始总能量
-67.7004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
19.7804
总磁矩
9.8973
μB

其他信息

原型 ID

A2B2C3_34_spg12

分解产物

Np2BiN2 Np2Bi Bi

计算时间

2025-04-18 19:34:19

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: agm017496942).

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 agm017496942
data_agm017496942
_cell_length_a     6.48508
_cell_length_b     6.48508
_cell_length_c     7.94834
_cell_angle_alpha  59.57863
_cell_angle_beta   120.42137
_cell_angle_gamma  146.02092
_cell_volume       158.48923
_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 0.19411 0.80589 0.78137 1.00000
  Np2 Np 0.80589 0.19411 0.21863 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.58197 0.41803 0.37083 1.00000
  Bi2 Bi 0.41803 0.58197 0.62917 1.00000
  N1 N 0.19802 0.80198 0.06921 1.00000
  N2 N 0.80198 0.19802 0.93079 1.00000
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