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NdHPt

Alexandria ALEX

Alex-ID: agm005676017 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
NdHPt
Alex-ID
agm005676017
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
204.77
ų
晶胞参数 a
4.7380
Å
晶胞参数 b
3.9553
Å
晶胞参数 c
10.9268
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdHPt
Nd
4.00 · 33.3%
H
4.00 · 33.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
-0.8321
eV/atom
校正后总能量
-66.3858
eV
原始总能量
-66.3858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0956
eV
费米能级态密度
2.5717
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_356_spg19

分解产物

NdH3 Nd15Pt32 NdPt

计算时间

2023-06-17 15:31:58.697343

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: agm005676017).

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 agm005676017
data_agm005676017
_cell_length_a     4.73801
_cell_length_b     3.95533
_cell_length_c     10.92678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.77189
_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 0.75000 0.50000 0.13898 1.00000
  Nd2 Nd 0.75000 1.00000 0.63898 1.00000
  Nd3 Nd 0.25000 0.50000 0.86102 1.00000
  Nd4 Nd 0.25000 0.00000 0.36102 1.00000
  H1 H 0.75000 0.88398 0.31272 1.00000
  H2 H 0.75000 0.61602 0.81272 1.00000
  H3 H 0.25000 0.38398 0.18728 1.00000
  H4 H 0.25000 0.11602 0.68728 1.00000
  Pt1 Pt 0.75000 0.54203 0.42536 1.00000
  Pt2 Pt 0.75000 0.95797 0.92536 1.00000
  Pt3 Pt 0.25000 0.04203 0.07464 1.00000
  Pt4 Pt 0.25000 0.45797 0.57464 1.00000
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