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NpP2Pt5

Alexandria ALEX

Alex-ID: agm005979737 · 空间群: Immm (#71)

基础信息

化学式
NpP2Pt5
Alex-ID
agm005979737
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
135.76
ų
晶胞参数 a
4.1037
Å
晶胞参数 b
6.2338
Å
晶胞参数 c
6.2329
Å
α 角
68.09
°
β 角
70.79
°
γ 角
70.77
°

组成

元素组成(原子分数)
组成信息
化学式
NpP2Pt5
Np
1.00 · 12.5%
P
2.00 · 25.0%
Pt
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0927
eV/atom
形成能
-0.4713
eV/atom
校正后总能量
-57.9709
eV
原始总能量
-57.9709
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
11.5718
总磁矩
4.0117
μB

其他信息

原型 ID

AB2C5_53_spg71

分解产物

P2Pt5 NpPt3 P2Pt

计算时间

2023-09-03 15:22:06

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: agm005979737).

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 agm005979737
data_agm005979737
_cell_length_a     4.10371
_cell_length_b     6.23378
_cell_length_c     6.23295
_cell_angle_alpha  68.08867
_cell_angle_beta   70.79244
_cell_angle_gamma  70.77039
_cell_volume       135.75682
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75063 0.74937 0.74937 1.00000
  P2 P 0.24937 0.25063 0.25063 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.64706 0.56080 0.14471 1.00000
  Pt3 Pt 0.35294 0.43920 0.85529 1.00000
  Pt4 Pt 0.35257 0.85529 0.43920 1.00000
  Pt5 Pt 0.64743 0.14471 0.56080 1.00000
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