导航

HEAS Data Platform · 材料科学计算数据库

Ho8Er5Th

Alexandria ALEX

Alex-ID: agm006114094 · 空间群: I-4 (#82)

基础信息

化学式
Ho8Er5Th
Alex-ID
agm006114094
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
451.26
ų
晶胞参数 a
8.3741
Å
晶胞参数 b
8.3741
Å
晶胞参数 c
8.3741
Å
α 角
110.88
°
β 角
106.68
°
γ 角
110.88
°

组成

元素组成(原子分数)
组成信息
化学式
Ho8Er5Th
Ho
8.00 · 57.1%
Er
5.00 · 35.7%
Th
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.3002
eV/atom
形成能
0.2937
eV/atom
校正后总能量
-62.7529
eV
原始总能量
-62.7529
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
24.4583
总磁矩
0.1538
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Ho7Er2 HoEr5 Ho2Th

计算时间

2023-08-11 03:38:55.875697

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: agm006114094).

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 agm006114094
data_agm006114094
_cell_length_a     8.37413
_cell_length_b     8.37413
_cell_length_c     8.37413
_cell_angle_alpha  110.88369
_cell_angle_beta   106.68176
_cell_angle_gamma  110.88370
_cell_volume       451.26230
_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 0.15630 0.73639 0.07747 1.00000
  Ho2 Ho 0.92253 0.07882 0.65892 1.00000
  Ho3 Ho 0.73423 0.25659 0.33896 1.00000
  Ho4 Ho 0.66104 0.39527 0.91763 1.00000
  Ho5 Ho 0.52236 0.60473 0.26577 1.00000
  Ho6 Ho 0.58009 0.92118 0.84370 1.00000
  Ho7 Ho 0.34108 0.26361 0.41991 1.00000
  Ho8 Ho 0.08237 0.74341 0.47764 1.00000
  Er1 Er 0.03697 0.32502 0.13256 1.00000
  Er2 Er 0.86744 0.90441 0.19247 1.00000
  Er3 Er 0.80753 0.67498 0.71194 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28806 0.09559 0.96303 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
获取直接链接