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Np3P3Pt

Alexandria ALEX

Alex-ID: agm005955441 · 空间群: P6_3/m (#176)

基础信息

化学式
Np3P3Pt
Alex-ID
agm005955441
元素数
3
位点数
14
空间群
P6_3/m (#176)
晶系
hexagonal
体积
303.94
ų
晶胞参数 a
5.4654
Å
晶胞参数 b
8.0134
Å
晶胞参数 c
8.0134
Å
α 角
120.00
°
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
Np3P3Pt
Np
6.00 · 42.9%
P
6.00 · 42.9%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1333
eV/atom
形成能
-0.6970
eV/atom
校正后总能量
-132.0371
eV
原始总能量
-132.0371
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
38.1934
总磁矩
22.8392
μB

其他信息

原型 ID

AB3C3_376_spg176

分解产物

NpPPt NpP

计算时间

2023-08-06 13:26:19.877019

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: agm005955441).

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 agm005955441
data_agm005955441
_cell_length_a     5.46543
_cell_length_b     8.01342
_cell_length_c     8.01342
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.94200
_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 0.75000 0.68259 0.59242 1.00000
  Np2 Np 0.75000 0.40758 0.09017 1.00000
  Np3 Np 0.75000 0.90983 0.31741 1.00000
  Np4 Np 0.25000 0.31741 0.40758 1.00000
  Np5 Np 0.25000 0.59242 0.90983 1.00000
  Np6 Np 0.25000 0.09017 0.68259 1.00000
  P1 P 0.25000 0.73130 0.65829 1.00000
  P2 P 0.25000 0.34171 0.07301 1.00000
  P3 P 0.25000 0.92699 0.26870 1.00000
  P4 P 0.75000 0.26870 0.34171 1.00000
  P5 P 0.75000 0.65829 0.92699 1.00000
  P6 P 0.75000 0.07301 0.73130 1.00000
  Pt1 Pt 0.25000 0.66667 0.33333 1.00000
  Pt2 Pt 0.75000 0.33333 0.66667 1.00000
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