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Ho5TmCd6

Alexandria ALEX

Alex-ID: agm006088028 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ho5TmCd6
Alex-ID
agm006088028
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
309.62
ų
晶胞参数 a
5.2548
Å
晶胞参数 b
7.4576
Å
晶胞参数 c
8.3262
Å
α 角
90.00
°
β 角
71.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho5TmCd6
Tm
1.00 · 8.3%
Ho
5.00 · 41.7%
Cd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3128
eV/atom
校正后总能量
-36.6591
eV
原始总能量
-36.6591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.7901
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ho5TmCd6

计算时间

2023-08-21 19:43:09.996315

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: agm006088028).

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 agm006088028
data_agm006088028
_cell_length_a     5.25477
_cell_length_b     7.45761
_cell_length_c     8.32623
_cell_angle_alpha  89.99941
_cell_angle_beta   71.60568
_cell_angle_gamma  89.99815
_cell_volume       309.61769
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66721 0.50000 0.66558 1.00000
  Ho2 Ho 0.33379 0.00000 0.33241 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66621 1.00000 0.66759 1.00000
  Ho5 Ho 0.33279 0.50000 0.33442 1.00000
  Cd1 Cd 0.83385 0.75127 0.33232 1.00000
  Cd2 Cd 0.83382 0.24873 0.33232 1.00000
  Cd3 Cd 0.50002 0.24882 0.00000 1.00000
  Cd4 Cd 0.49998 0.75118 1.00000 1.00000
  Cd5 Cd 0.16618 0.75127 0.66768 1.00000
  Cd6 Cd 0.16615 0.24873 0.66768 1.00000
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