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Ho2Pu4Sn3H2

Alexandria ALEX

Alex-ID: agm006261237 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ho2Pu4Sn3H2
Alex-ID
agm006261237
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
263.51
ų
晶胞参数 a
13.4977
Å
晶胞参数 b
13.4977
Å
晶胞参数 c
13.4977
Å
α 角
160.89
°
β 角
160.89
°
γ 角
27.16
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2Pu4Sn3H2
Ho
2.00 · 18.2%
Pu
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0903
eV/atom
形成能
-0.4130
eV/atom
校正后总能量
-89.5152
eV
原始总能量
-89.5152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.9879
总磁矩
24.1221
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Pu2Sn HoH2 Ho5Sn4 PuSn

计算时间

2024-02-21 00:38:03

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: agm006261237).

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 agm006261237
data_agm006261237
_cell_length_a     13.49774
_cell_length_b     13.49774
_cell_length_c     13.49774
_cell_angle_alpha  160.88818
_cell_angle_beta   160.88818
_cell_angle_gamma  27.15654
_cell_volume       263.51150
_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
  Ho1 Ho 0.29858 0.29858 0.00000 1.00000
  Ho2 Ho 0.70142 0.70142 0.00000 1.00000
  Pu1 Pu 0.41381 0.91381 0.50000 1.00000
  Pu2 Pu 0.91381 0.41381 0.50000 1.00000
  Pu3 Pu 0.08619 0.58619 0.50000 1.00000
  Pu4 Pu 0.58619 0.08619 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17914 0.17914 0.00000 1.00000
  Sn3 Sn 0.82086 0.82086 0.00000 1.00000
  H1 H 0.38488 0.38488 0.00000 1.00000
  H2 H 0.61512 0.61512 0.00000 1.00000
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