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NdCo2H8Pd

Alexandria ALEX

Alex-ID: agm007407263 · 空间群: Pm (#6)

基础信息

化学式
NdCo2H8Pd
Alex-ID
agm007407263
元素数
4
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
105.55
ų
晶胞参数 a
4.8832
Å
晶胞参数 b
4.5814
Å
晶胞参数 c
5.1183
Å
α 角
90.53
°
β 角
90.03
°
γ 角
112.80
°

组成

元素组成(原子分数)
组成信息
化学式
NdCo2H8Pd
Nd
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0932
eV/atom
形成能
-0.2405
eV/atom
校正后总能量
-53.0166
eV
原始总能量
-53.0166
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
4.6697
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_826_spg2

分解产物

H4Pd Nd(CoH3)2 HPd

计算时间

2024-03-26 07:33:54.173104

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: agm007407263).

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 agm007407263
data_agm007407263
_cell_length_a     4.88322
_cell_length_b     4.58136
_cell_length_c     5.11833
_cell_angle_alpha  90.52594
_cell_angle_beta   90.02738
_cell_angle_gamma  112.79917
_cell_volume       105.55419
_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 0.14724 0.33097 0.50192 1.00000
  Co1 Co 0.48422 0.97159 0.75336 1.00000
  Co2 Co 0.48282 0.96911 0.24681 1.00000
  H1 H 0.57162 0.22112 0.50149 1.00000
  H2 H 0.81871 0.15193 0.81910 1.00000
  H3 H 0.57727 0.80326 0.49893 1.00000
  H4 H 0.48418 0.72580 0.99702 1.00000
  H5 H 0.41447 0.17509 0.00264 1.00000
  H6 H 0.12589 0.80634 0.71357 1.00000
  H7 H 0.81681 0.14897 0.18420 1.00000
  H8 H 0.12406 0.79983 0.28190 1.00000
  Pd1 Pd 0.95270 0.89597 0.99904 1.00000
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