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Nd2H5Pt2

Alexandria ALEX

Alex-ID: agm006342811 · 空间群: Cm (#8)

基础信息

化学式
Nd2H5Pt2
Alex-ID
agm006342811
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
110.90
ų
晶胞参数 a
3.8864
Å
晶胞参数 b
4.8432
Å
晶胞参数 c
6.2091
Å
α 角
88.01
°
β 角
108.28
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2H5Pt2
Nd
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-0.6867
eV/atom
校正后总能量
-44.0999
eV
原始总能量
-44.0999
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
3.6842
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_400_spg12

分解产物

NdH3Pt NdH3 Nd15Pt32

计算时间

2024-02-24 14:16:11

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: agm006342811).

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 agm006342811
data_agm006342811
_cell_length_a     3.88641
_cell_length_b     4.84316
_cell_length_c     6.20906
_cell_angle_alpha  88.01364
_cell_angle_beta   108.27867
_cell_angle_gamma  90.00980
_cell_volume       110.89922
_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
  Nd1 Nd 0.65481 0.24719 0.75426 1.00000
  Nd2 Nd 0.38538 0.75088 0.21497 1.00000
  H1 H 0.20803 0.51735 0.85963 1.00000
  H2 H 0.83856 0.49334 0.12188 1.00000
  H3 H 0.44328 0.24413 0.33098 1.00000
  H4 H 0.59956 0.75935 0.64376 1.00000
  H5 H 0.82895 0.98827 0.10220 1.00000
  Pt1 Pt 0.09629 0.76223 0.63756 1.00000
  Pt2 Pt 0.94514 0.23726 0.33476 1.00000
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