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PrZn2H7

Alexandria ALEX

Alex-ID: agm006202062 · 空间群: Cm (#8)

基础信息

化学式
PrZn2H7
Alex-ID
agm006202062
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
99.65
ų
晶胞参数 a
6.2600
Å
晶胞参数 b
6.2633
Å
晶胞参数 c
5.0086
Å
α 角
134.42
°
β 角
45.58
°
γ 角
115.96
°

组成

元素组成(原子分数)
组成信息
化学式
PrZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Pr
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0907
eV/atom
形成能
-0.1906
eV/atom
校正后总能量
-31.9245
eV
原始总能量
-31.9245
eV

电子结构

间接带隙
1.4151
eV
直接带隙
1.4151
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_768_spg2

分解产物

ZnH2 PrH3

计算时间

2024-02-06 13:02:09

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: agm006202062).

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 agm006202062
data_agm006202062
_cell_length_a     6.26003
_cell_length_b     6.26328
_cell_length_c     5.00858
_cell_angle_alpha  134.41853
_cell_angle_beta   45.57526
_cell_angle_gamma  115.96181
_cell_volume       99.64669
_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
  H1 H 0.03142 0.91589 0.32231 1.00000
  H2 H 0.80647 0.90469 0.87758 1.00000
  H3 H 0.42432 0.52372 0.87800 1.00000
  H4 H 0.27019 0.06029 0.71122 1.00000
  H5 H 0.57424 0.75284 0.49573 1.00000
  H6 H 0.41348 0.29604 0.32147 1.00000
  H7 H 0.90714 0.42211 0.63157 1.00000
  Zn1 Zn 0.28033 0.04830 0.02277 1.00000
  Zn2 Zn 0.59776 0.73158 0.11992 1.00000
  Pr1 Pr 0.92702 0.40193 0.08759 1.00000
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