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Np2Bi2NO

Alexandria ALEX

Alex-ID: agm044887058 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Np2Bi2NO
Alex-ID
agm044887058
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
254.62
ų
晶胞参数 a
8.7800
Å
晶胞参数 b
8.7800
Å
晶胞参数 c
8.7800
Å
α 角
142.07
°
β 角
141.95
°
γ 角
54.81
°

组成

元素组成（原子分数）
组成信息
化学式
Np2Bi2NO
Np
4.00 · 33.3%
Bi
4.00 · 33.3%
N
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0437
eV/atom
形成能
-1.3682
eV/atom
校正后总能量
-109.5268
eV
原始总能量
-108.1222
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
30.6437
总磁矩
14.8063
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

Np2BiO2 Np2BiN2 Bi

计算时间

2024-11-08 03:03:46.612225

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: agm044887058).

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 agm044887058
data_agm044887058
_cell_length_a     8.77996
_cell_length_b     8.77996
_cell_length_c     8.77996
_cell_angle_alpha  142.06918
_cell_angle_beta   141.95072
_cell_angle_gamma  54.81388
_cell_volume       254.62236
_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 0.82598 0.56905 0.25694 1.00000
  Np2 Np 0.31211 0.06905 0.24306 1.00000
  Np3 Np 0.68789 0.93095 0.75694 1.00000
  Np4 Np 0.17402 0.43095 0.74306 1.00000
  Bi1 Bi 0.44926 0.70058 0.74868 1.00000
  Bi2 Bi 0.55074 0.29942 0.25132 1.00000
  Bi3 Bi 0.04810 0.79942 0.24868 1.00000
  Bi4 Bi 0.95190 0.20058 0.75132 1.00000
  N1 N 0.00000 0.75000 0.75000 1.00000
  N2 N 0.00000 0.25000 0.25000 1.00000
  O1 O 0.50000 0.75000 0.25000 1.00000
  O2 O 0.50000 0.25000 0.75000 1.00000
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