导航

HEAS Data Platform · 材料科学计算数据库

NpSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007454839 · 空间群: P1 (#1)

基础信息

化学式
NpSi(H4Pt)2
Alex-ID
agm007454839
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
109.34
ų
晶胞参数 a
4.2845
Å
晶胞参数 b
4.3485
Å
晶胞参数 c
6.6926
Å
α 角
85.83
°
β 角
79.49
°
γ 角
63.12
°

组成

元素组成(原子分数)
组成信息
化学式
NpSi(H4Pt)2
Np
1.00 · 8.3%
Si
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
0.1847
eV/atom
形成能
-0.1272
eV/atom
校正后总能量
-57.9837
eV
原始总能量
-57.9837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
10.7236
总磁矩
4.3551
μB

其他信息

原型 ID

ABC2D8_327_spg155

分解产物

Np(HPt)3 NpH3 SiH20 SiPt2

计算时间

2024-02-09 13:43:47

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: agm007454839).

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 agm007454839
data_agm007454839
_cell_length_a     4.28453
_cell_length_b     4.34846
_cell_length_c     6.69261
_cell_angle_alpha  85.83100
_cell_angle_beta   79.48597
_cell_angle_gamma  63.11745
_cell_volume       109.34196
_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 0.56534 0.42765 0.50023 1.00000
  Si1 Si 0.80107 0.23736 0.01688 1.00000
  H1 H 0.08493 0.90897 0.34269 1.00000
  H2 H 0.15093 0.59757 0.94282 1.00000
  H3 H 0.04197 0.94988 0.65466 1.00000
  H4 H 0.49058 0.74415 0.03536 1.00000
  H5 H 0.48942 0.94529 0.66674 1.00000
  H6 H 0.63390 0.92344 0.34206 1.00000
  H7 H 0.02428 0.41649 0.65395 1.00000
  H8 H 0.08797 0.47434 0.33609 1.00000
  Pt1 Pt 0.82502 0.76919 0.81687 1.00000
  Pt2 Pt 0.30459 0.10566 0.19165 1.00000
获取直接链接