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PrH7Rh4

Alexandria ALEX

Alex-ID: agm006704589 · 空间群: I4/mmm (#139)

基础信息

化学式
PrH7Rh4
Alex-ID
agm006704589
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
111.72
ų
晶胞参数 a
3.9019
Å
晶胞参数 b
3.9019
Å
晶胞参数 c
7.8393
Å
α 角
75.59
°
β 角
75.59
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
PrH7Rh4
Pr
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-0.3086
eV/atom
校正后总能量
-60.5710
eV
原始总能量
-60.5710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1024
eV
费米能级态密度
4.3839
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_854_spg8

分解产物

H8Rh3 PrH5Rh Rh

计算时间

2024-02-26 14:40:58

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: agm006704589).

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 agm006704589
data_agm006704589
_cell_length_a     3.90192
_cell_length_b     3.90187
_cell_length_c     7.83933
_cell_angle_alpha  75.59123
_cell_angle_beta   75.59412
_cell_angle_gamma  89.96679
_cell_volume       111.72353
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38145 0.88078 0.23802 1.00000
  H2 H 0.75333 0.75332 0.49270 1.00000
  H3 H 0.11863 0.61880 0.76170 1.00000
  H4 H 0.61855 0.11922 0.76198 1.00000
  H5 H 0.24667 0.24668 0.50730 1.00000
  H6 H 0.88137 0.38120 0.23830 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.38673 0.38673 0.22783 1.00000
  Rh2 Rh 0.61327 0.61327 0.77217 1.00000
  Rh3 Rh 0.24981 0.75022 0.49998 1.00000
  Rh4 Rh 0.75019 0.24978 0.50002 1.00000
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