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NpH8Pt2Rh

Alexandria ALEX

Alex-ID: agm007598533 · 空间群: P-1 (#2)

基础信息

化学式
NpH8Pt2Rh
Alex-ID
agm007598533
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
106.98
ų
晶胞参数 a
4.7944
Å
晶胞参数 b
4.5214
Å
晶胞参数 c
5.9176
Å
α 角
94.39
°
β 角
110.44
°
γ 角
113.23
°

组成

元素组成(原子分数)
组成信息
化学式
NpH8Pt2Rh
Np
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0700
eV/atom
形成能
-0.1523
eV/atom
校正后总能量
-60.2139
eV
原始总能量
-60.2139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
10.7519
总磁矩
3.8338
μB

其他信息

原型 ID

ABC2D8_4_spg155

分解产物

NpH6Rh Np(HPt)3 Np(H3Pt)4 H8Rh3

计算时间

2024-03-16 06:29:46.909449

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: agm007598533).

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 agm007598533
data_agm007598533
_cell_length_a     4.79440
_cell_length_b     4.52143
_cell_length_c     5.91756
_cell_angle_alpha  94.39397
_cell_angle_beta   110.44089
_cell_angle_gamma  113.22706
_cell_volume       106.98148
_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 0.50000 0.50000 1.00000
  H1 H 0.71046 0.89665 0.48437 1.00000
  H2 H 0.28304 0.34504 0.26016 1.00000
  H3 H 0.28954 0.10335 0.51563 1.00000
  H4 H 0.74429 0.06475 0.12885 1.00000
  H5 H 0.25571 0.93525 0.87115 1.00000
  H6 H 0.20042 0.82476 0.22086 1.00000
  H7 H 0.79958 0.17524 0.77914 1.00000
  H8 H 0.71696 0.65496 0.73984 1.00000
  Pt1 Pt 0.49555 0.70084 0.18870 1.00000
  Pt2 Pt 0.50445 0.29916 0.81130 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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