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Ho5Tm8Pu

Alexandria ALEX

Alex-ID: agm006113738 · 空间群: I-4 (#82)

基础信息

化学式
Ho5Tm8Pu
Alex-ID
agm006113738
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
435.16
ų
晶胞参数 a
8.2784
Å
晶胞参数 b
8.2784
Å
晶胞参数 c
8.2784
Å
α 角
107.53
°
β 角
113.43
°
γ 角
107.53
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5Tm8Pu
Ho
5.00 · 35.7%
Tm
8.00 · 57.1%
Pu
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.3110
eV/atom
形成能
0.3039
eV/atom
校正后总能量
-68.7423
eV
原始总能量
-68.7423
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
23.4592
总磁矩
5.4593
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

Ho7Tm2 HoTm2 Pu

计算时间

2023-08-11 03:44:34.441258

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: agm006113738).

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 agm006113738
data_agm006113738
_cell_length_a     8.27841
_cell_length_b     8.27842
_cell_length_c     8.27841
_cell_angle_alpha  107.52690
_cell_angle_beta   113.43404
_cell_angle_gamma  107.52685
_cell_volume       435.15789
_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 0.95287 0.24276 0.03748 1.00000
  Ho2 Ho 0.96252 0.91540 0.20528 1.00000
  Ho3 Ho 0.79472 0.75724 0.71011 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.28989 0.08460 0.04713 1.00000
  Tm1 Tm 0.06132 0.60871 0.96792 1.00000
  Tm2 Tm 0.03208 0.09340 0.64079 1.00000
  Tm3 Tm 0.77968 0.30433 0.40716 1.00000
  Tm4 Tm 0.59284 0.37252 0.89717 1.00000
  Tm5 Tm 0.52465 0.62748 0.22032 1.00000
  Tm6 Tm 0.54739 0.90660 0.93868 1.00000
  Tm7 Tm 0.35921 0.39129 0.45261 1.00000
  Tm8 Tm 0.10283 0.69567 0.47535 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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