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PrMn3SnH6

Alexandria ALEX

Alex-ID: agm006834367 · 空间群: R3m (#160)

基础信息

化学式
PrMn3SnH6
Alex-ID
agm006834367
元素数
4
位点数
11
空间群
R3m (#160)
晶系
trigonal
体积
111.92
ų
晶胞参数 a
4.8392
Å
晶胞参数 b
4.8392
Å
晶胞参数 c
4.8392
Å
α 角
95.06
°
β 角
95.06
°
γ 角
95.06
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn3SnH6
Pr
1.00 · 9.1%
Mn
3.00 · 27.3%
Sn
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2599
eV/atom
形成能
-0.0583
eV/atom
校正后总能量
-56.3752
eV
原始总能量
-56.3752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0854
eV
费米能级态密度
5.5352
总磁矩
7.2516
μB

其他信息

原型 ID

ABC3D6_2_spg146

分解产物

PrMnH6 Pr2Sn5 Mn4H3 Sn

计算时间

2024-01-28 02:19:35.511574

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: agm006834367).

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 agm006834367
data_agm006834367
_cell_length_a     4.83921
_cell_length_b     4.83921
_cell_length_c     4.83921
_cell_angle_alpha  95.05629
_cell_angle_beta   95.05629
_cell_angle_gamma  95.05629
_cell_volume       111.91739
_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 0.56373 0.56373 0.56373 1.00000
  Mn1 Mn 0.09276 0.48414 0.09276 1.00000
  Mn2 Mn 0.09276 0.09276 0.48414 1.00000
  Mn3 Mn 0.48414 0.09276 0.09276 1.00000
  Sn1 Sn 0.95663 0.95663 0.95663 1.00000
  H1 H 0.06777 0.40931 0.71334 1.00000
  H2 H 0.40931 0.71334 0.06777 1.00000
  H3 H 0.40931 0.06777 0.71334 1.00000
  H4 H 0.06777 0.71334 0.40931 1.00000
  H5 H 0.71334 0.40931 0.06777 1.00000
  H6 H 0.71334 0.06777 0.40931 1.00000
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