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NpAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007451626 · 空间群: P1 (#1)

基础信息

化学式
NpAl(H4Pt)2
Alex-ID
agm007451626
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
112.99
ų
晶胞参数 a
4.3851
Å
晶胞参数 b
4.6339
Å
晶胞参数 c
6.6406
Å
α 角
81.70
°
β 角
104.71
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
NpAl(H4Pt)2
Np
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1293
eV/atom
形成能
-0.1993
eV/atom
校正后总能量
-57.1723
eV
原始总能量
-57.1723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0726
eV
费米能级态密度
7.6457
总磁矩
4.0050
μB

其他信息

原型 ID

ABC2D8_413_spg12

分解产物

Al3Pt5 H10Pt NpH3 H2

计算时间

2024-02-09 11:21:25

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: agm007451626).

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 agm007451626
data_agm007451626
_cell_length_a     4.38510
_cell_length_b     4.63393
_cell_length_c     6.64063
_cell_angle_alpha  81.69554
_cell_angle_beta   104.70737
_cell_angle_gamma  120.01644
_cell_volume       112.98863
_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 0.00770 0.56734 0.49673 1.00000
  Al1 Al 0.92748 0.79858 0.99707 1.00000
  H1 H 0.01022 0.07435 0.32863 1.00000
  H2 H 0.21593 0.35744 0.92727 1.00000
  H3 H 0.04092 0.05456 0.62514 1.00000
  H4 H 0.74591 0.26754 0.05611 1.00000
  H5 H 0.58533 0.06856 0.68538 1.00000
  H6 H 0.44346 0.06353 0.36192 1.00000
  H7 H 0.62348 0.60789 0.69156 1.00000
  H8 H 0.41151 0.51558 0.31645 1.00000
  Pt1 Pt 0.41178 0.22613 0.81200 1.00000
  Pt2 Pt 0.57627 0.89851 0.20175 1.00000
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