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Np3In3Pb2

Alexandria ALEX

Alex-ID: agm009774367 · 空间群: Pmmm (#47)

基础信息

化学式
Np3In3Pb2
Alex-ID
agm009774367
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
208.55
ų
晶胞参数 a
4.5129
Å
晶胞参数 b
4.8468
Å
晶胞参数 c
9.5348
Å
α 角
90.00
°
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
Np3In3Pb2
Np
3.00 · 37.5%
In
3.00 · 37.5%
Pb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
0.1563
eV/atom
校正后总能量
-53.2976
eV
原始总能量
-53.2976
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
21.7459
总磁矩
13.5296
μB

其他信息

原型 ID

A2B3C3_1533_spg47

分解产物

Np In Pb

计算时间

2024-03-06 07:25:19.133820

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: agm009774367).

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 agm009774367
data_agm009774367
_cell_length_a     4.51286
_cell_length_b     4.84676
_cell_length_c     9.53479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.55223
_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 0.25520 1.00000
  Np2 Np 0.50000 0.50000 0.74480 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.25607 1.00000
  Pb2 Pb 0.00000 0.00000 0.74393 1.00000
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