Ho(ErTh2)6

Alexandria ALEX

Alex-ID: agm006116089 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ho(ErTh2)6

Alex-ID

agm006116089

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

627.80

Å³

晶胞参数 a

8.7045

晶胞参数 b

8.7045

晶胞参数 c

8.7045

α 角

99.66

β 角

99.66

γ 角

99.66

组成

元素组成（原子分数）

组成信息

化学式

Ho(ErTh2)6

1.00 · 5.3%

6.00 · 31.6%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.2551

eV/atom

形成能

0.2444

eV/atom

校正后总能量

-116.3800

原始总能量

-116.3800

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.1265

总磁矩

-0.0045

μB

其他信息

原型 ID

AB6C12_40_spg148

分解产物

HoErTh2 Er2Th Th

计算时间

2023-08-25 19:56:05.754508

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: agm006116089).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006116089
data_agm006116089
_cell_length_a     8.70450
_cell_length_b     8.70450
_cell_length_c     8.70450
_cell_angle_alpha  99.65809
_cell_angle_beta   99.65808
_cell_angle_gamma  99.65809
_cell_volume       627.80267
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.90108 0.33770 0.90108 1.00000
  Er2 Er 0.90108 0.90108 0.33770 1.00000
  Er3 Er 0.33770 0.90108 0.90108 1.00000
  Er4 Er 0.09892 0.09892 0.66230 1.00000
  Er5 Er 0.09892 0.66230 0.09892 1.00000
  Er6 Er 0.66230 0.09892 0.09892 1.00000
  Th1 Th 0.75361 0.24639 0.50000 1.00000
  Th2 Th 0.34922 0.08285 0.34922 1.00000
  Th3 Th 0.34922 0.34922 0.08285 1.00000
  Th4 Th 0.91715 0.65078 0.65078 1.00000
  Th5 Th 0.65078 0.65078 0.91715 1.00000
  Th6 Th 0.65078 0.91715 0.65078 1.00000
  Th7 Th 0.50000 0.75361 0.24639 1.00000
  Th8 Th 0.24639 0.50000 0.75361 1.00000
  Th9 Th 0.24639 0.75361 0.50000 1.00000
  Th10 Th 0.50000 0.24639 0.75361 1.00000
  Th11 Th 0.75361 0.50000 0.24639 1.00000
  Th12 Th 0.08285 0.34922 0.34922 1.00000

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