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PrMnH8

Alexandria ALEX

Alex-ID: agm080973702 · 空间群: I4mm (#107)

基础信息

化学式
PrMnH8
Alex-ID
agm080973702
元素数
3
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
75.95
ų
晶胞参数 a
4.8642
Å
晶胞参数 b
4.5707
Å
晶胞参数 c
4.5701
Å
α 角
90.00
°
β 角
118.01
°
γ 角
118.02
°

组成

元素组成(原子分数)
组成信息
化学式
PrMnH8
Pr
1.00 · 10.0%
Mn
1.00 · 10.0%
H
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.3345
eV/atom
校正后总能量
-43.2162
eV
原始总能量
-43.2161
eV

电子结构

间接带隙
1.2419
eV
直接带隙
1.3536
eV
费米能级态密度
-0.0024
总磁矩
-0.0499
μB

其他信息

原型 ID

ABC8_48_spg160

分解产物

PrMnH6 H2

计算时间

2025-02-26 17:52:42

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: agm080973702).

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 agm080973702
data_agm080973702
_cell_length_a     4.86416
_cell_length_b     4.57074
_cell_length_c     4.57006
_cell_angle_alpha  90.00012
_cell_angle_beta   118.00871
_cell_angle_gamma  118.02032
_cell_volume       75.95112
_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 0.05722 0.97863 0.07862 1.00000
  Mn1 Mn 0.87913 0.38954 0.48954 1.00000
  H1 H 0.63892 0.06739 0.57124 1.00000
  H2 H 0.12668 0.51345 0.33210 1.00000
  H3 H 0.12758 0.23305 0.61366 1.00000
  H4 H 0.63889 0.47115 0.57154 1.00000
  H5 H 0.12677 0.51334 0.89442 1.00000
  H6 H 0.63882 0.06757 0.16746 1.00000
  H7 H 0.63881 0.47148 0.16775 1.00000
  H8 H 0.12717 0.79440 0.61367 1.00000
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