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PrNd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007709495 · 空间群: C2/c (#15)

基础信息

化学式
PrNd(H3Pd)2
Alex-ID
agm007709495
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
236.09
ų
晶胞参数 a
6.2629
Å
晶胞参数 b
6.2629
Å
晶胞参数 c
6.4903
Å
α 角
77.97
°
β 角
77.97
°
γ 角
101.01
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd(H3Pd)2
Pr
2.00 · 10.0%
Nd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
-0.5587
eV/atom
校正后总能量
-89.9348
eV
原始总能量
-89.9348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
4.7407
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Nd2HPd6 PrH3 NdH3 PrH4Pd

计算时间

2024-05-14 00:41:07.890535

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: agm007709495).

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 agm007709495
data_agm007709495
_cell_length_a     6.26292
_cell_length_b     6.26292
_cell_length_c     6.49025
_cell_angle_alpha  77.96947
_cell_angle_beta   77.96947
_cell_angle_gamma  101.00957
_cell_volume       236.08984
_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
  Pr1 Pr 0.41646 0.58354 0.75000 1.00000
  Pr2 Pr 0.58354 0.41646 0.25000 1.00000
  Nd1 Nd 0.83681 0.16319 0.75000 1.00000
  Nd2 Nd 0.16319 0.83681 0.25000 1.00000
  H1 H 0.43955 0.92499 0.87793 1.00000
  H2 H 0.07501 0.56045 0.62207 1.00000
  H3 H 0.56045 0.07501 0.12207 1.00000
  H4 H 0.92499 0.43955 0.37793 1.00000
  H5 H 0.15660 0.20036 0.97733 1.00000
  H6 H 0.79964 0.84340 0.52267 1.00000
  H7 H 0.84340 0.79964 0.02267 1.00000
  H8 H 0.20036 0.15660 0.47733 1.00000
  H9 H 0.56109 0.30770 0.61737 1.00000
  H10 H 0.69230 0.43891 0.88263 1.00000
  H11 H 0.43891 0.69230 0.38263 1.00000
  H12 H 0.30770 0.56109 0.11737 1.00000
  Pd1 Pd 0.05733 0.31956 0.18200 1.00000
  Pd2 Pd 0.68044 0.94267 0.31800 1.00000
  Pd3 Pd 0.94267 0.68044 0.81800 1.00000
  Pd4 Pd 0.31956 0.05733 0.68200 1.00000
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