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PrCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007745878 · 空间群: P1 (#1)

基础信息

化学式
PrCu(H4Pd)2
Alex-ID
agm007745878
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
119.61
ų
晶胞参数 a
4.5663
Å
晶胞参数 b
4.8401
Å
晶胞参数 c
6.3295
Å
α 角
114.04
°
β 角
97.34
°
γ 角
104.29
°

组成

元素组成(原子分数)
组成信息
化学式
PrCu(H4Pd)2
Pr
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0866
eV/atom
形成能
-0.2327
eV/atom
校正后总能量
-48.0395
eV
原始总能量
-48.0395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2191
eV
费米能级态密度
1.5802
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1660_spg1

分解产物

CuH4 PrH7Pd5 PrH4Pd Cu

计算时间

2024-02-08 21:07:56

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: agm007745878).

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 agm007745878
data_agm007745878
_cell_length_a     4.56627
_cell_length_b     4.84006
_cell_length_c     6.32947
_cell_angle_alpha  114.03850
_cell_angle_beta   97.34218
_cell_angle_gamma  104.29455
_cell_volume       119.60719
_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 0.74788 0.54341 0.52859 1.00000
  Cu1 Cu 0.14708 0.22708 0.12869 1.00000
  H1 H 0.66538 0.04113 0.58375 1.00000
  H2 H 0.76129 0.98852 0.00219 1.00000
  H3 H 0.33320 0.02326 0.25907 1.00000
  H4 H 0.39856 0.40684 0.75626 1.00000
  H5 H 0.52562 0.50548 0.13826 1.00000
  H6 H 0.00058 0.47037 0.97400 1.00000
  H7 H 0.19383 0.44819 0.41304 1.00000
  H8 H 0.23610 0.91036 0.84127 1.00000
  Pd1 Pd 0.61455 0.20710 0.86528 1.00000
  Pd2 Pd 0.37591 0.72828 0.00961 1.00000
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