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Pr2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192597 · 空间群: P1 (#1)

基础信息

化学式
Pr2(CuH3)3
Alex-ID
agm006192597
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
137.69
ų
晶胞参数 a
4.2859
Å
晶胞参数 b
4.6383
Å
晶胞参数 c
12.8287
Å
α 角
87.29
°
β 角
47.96
°
γ 角
118.50
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2(CuH3)3
Pr
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.3354
eV/atom
校正后总能量
-55.9014
eV
原始总能量
-55.9014
eV

电子结构

间接带隙
0.6058
eV
直接带隙
0.6058
eV
费米能级态密度
-0.0081
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_697_spg1

分解产物

CuH4 PrH3 Cu

计算时间

2024-02-01 22:16:18

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: agm006192597).

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 agm006192597
data_agm006192597
_cell_length_a     4.28593
_cell_length_b     4.63834
_cell_length_c     12.82866
_cell_angle_alpha  87.29384
_cell_angle_beta   47.96489
_cell_angle_gamma  118.50477
_cell_volume       137.69201
_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 0.21284 0.67131 0.77986 1.00000
  Pr2 Pr 0.65060 0.35665 0.23273 1.00000
  Cu1 Cu 0.27932 0.71904 0.49662 1.00000
  Cu2 Cu 0.95383 0.02789 0.98613 1.00000
  Cu3 Cu 0.62735 0.37705 0.48371 1.00000
  H1 H 0.24432 0.67704 0.27009 1.00000
  H2 H 0.87722 0.01794 0.28887 1.00000
  H3 H 0.54395 0.99937 0.99211 1.00000
  H4 H 0.16175 0.89842 0.62665 1.00000
  H5 H 0.82047 0.70206 0.52503 1.00000
  H6 H 0.13382 0.29535 0.51263 1.00000
  H7 H 0.56867 0.24185 0.78387 1.00000
  H8 H 0.27098 0.44593 0.96454 1.00000
  H9 H 0.65489 0.57010 0.05715 1.00000
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