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HoPuIr

Alexandria ALEX

Alex-ID: agm005677741 · 空间群: P-62m (#189)

基础信息

化学式
HoPuIr
Alex-ID
agm005677741
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
419.40
ų
晶胞参数 a
7.1939
Å
晶胞参数 b
8.5809
Å
晶胞参数 c
8.5809
Å
α 角
66.11
°
β 角
65.22
°
γ 角
65.22
°

组成

元素组成(原子分数)
组成信息
化学式
HoPuIr
Ho
6.00 · 33.3%
Pu
6.00 · 33.3%
Ir
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
-0.5683
eV/atom
校正后总能量
-176.8584
eV
原始总能量
-176.8584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
34.2752
总磁矩
33.3259
μB

其他信息

原型 ID

ABC_9012_spg38

分解产物

Pu5Ir3 Ho5Ir3 Pu

计算时间

2023-06-17 18:54:48.660295

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: agm005677741).

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 agm005677741
data_agm005677741
_cell_length_a     7.19385
_cell_length_b     8.58094
_cell_length_c     8.58094
_cell_angle_alpha  66.10866
_cell_angle_beta   65.21740
_cell_angle_gamma  65.21740
_cell_volume       419.39531
_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 0.17193 0.04080 0.54080 1.00000
  Ho2 Ho 0.75353 0.95920 0.45920 1.00000
  Ho3 Ho 0.33462 0.75001 0.25001 1.00000
  Ho4 Ho 0.33464 0.24999 0.74999 1.00000
  Ho5 Ho 0.75354 0.45918 0.95918 1.00000
  Ho6 Ho 0.17190 0.54082 0.04082 1.00000
  Pu1 Pu 0.00316 1.00000 0.00000 1.00000
  Pu2 Pu 0.00316 0.50000 0.50000 1.00000
  Pu3 Pu 0.75322 0.37501 0.37497 1.00000
  Pu4 Pu 0.50321 0.62499 0.62503 1.00000
  Pu5 Pu 0.50321 0.12503 0.12499 1.00000
  Pu6 Pu 0.75322 0.87497 0.87501 1.00000
  Ir1 Ir 0.75363 0.24996 0.74996 1.00000
  Ir2 Ir 0.75354 0.75004 0.25004 1.00000
  Ir3 Ir 0.08659 0.16668 0.16667 1.00000
  Ir4 Ir 0.41995 0.83332 0.83333 1.00000
  Ir5 Ir 0.41995 0.33333 0.33332 1.00000
  Ir6 Ir 0.08659 0.66667 0.66668 1.00000
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