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Ho4PuP5

Alexandria ALEX

Alex-ID: agm006106937 · 空间群: I4/m (#87)

基础信息

化学式
Ho4PuP5
Alex-ID
agm006106937
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
223.71
ų
晶胞参数 a
5.6312
Å
晶胞参数 b
6.9033
Å
晶胞参数 c
6.9033
Å
α 角
80.42
°
β 角
65.93
°
γ 角
65.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4PuP5
Ho
4.00 · 40.0%
Pu
1.00 · 10.0%
P
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-1.5118
eV/atom
校正后总能量
-74.8136
eV
原始总能量
-74.8136
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
12.9608
总磁矩
4.8487
μB

其他信息

原型 ID

AB4C5_593_spg87

分解产物

HoPu2P3 HoP

计算时间

2023-10-17 20:42:05

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: agm006106937).

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 agm006106937
data_agm006106937
_cell_length_a     5.63122
_cell_length_b     6.90328
_cell_length_c     6.90328
_cell_angle_alpha  80.42407
_cell_angle_beta   65.92916
_cell_angle_gamma  65.92916
_cell_volume       223.71492
_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 0.40112 0.40101 0.79872 1.00000
  Ho2 Ho 0.80214 0.79872 0.59899 1.00000
  Ho3 Ho 0.19984 0.20128 0.40101 1.00000
  Ho4 Ho 0.60086 0.59899 0.20128 1.00000
  Pu1 Pu 0.00116 0.00000 0.00000 1.00000
  P1 P 0.90241 0.39645 0.80072 1.00000
  P2 P 0.29886 0.80072 0.60355 1.00000
  P3 P 0.70313 0.19928 0.39645 1.00000
  P4 P 0.09958 0.60355 0.19928 1.00000
  P5 P 0.50121 0.00000 0.00000 1.00000
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