Ho5(ErTh2)2

Alexandria ALEX

Alex-ID: agm005653551 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ho5(ErTh2)2

Alex-ID

agm005653551

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

346.60

Å³

晶胞参数 a

3.5623

晶胞参数 b

9.3294

晶胞参数 c

11.8025

α 角

106.85

β 角

81.30

γ 角

112.45

组成

元素组成（原子分数）

组成信息

化学式

Ho5(ErTh2)2

5.00 · 45.5%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0389

eV/atom

形成能

0.0231

eV/atom

校正后总能量

-61.4536

原始总能量

-61.4536

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.6564

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B4C5_541_spg12

分解产物

Ho2Th HoErTh2 Er2Th

计算时间

2023-06-24 07:24:25.953623

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: agm005653551).

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 agm005653551
data_agm005653551
_cell_length_a     3.56231
_cell_length_b     9.32935
_cell_length_c     11.80249
_cell_angle_alpha  106.84564
_cell_angle_beta   81.29960
_cell_angle_gamma  112.44797
_cell_volume       346.60021
_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 0.95837 0.09469 0.27324 1.00000
  Ho2 Ho 0.04163 0.90531 0.72676 1.00000
  Ho3 Ho 0.58662 0.81282 0.45415 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.41338 0.18718 0.54585 1.00000
  Er1 Er 0.86981 0.28058 0.82059 1.00000
  Er2 Er 0.13019 0.71942 0.17941 1.00000
  Th1 Th 0.77049 0.45193 0.36415 1.00000
  Th2 Th 0.31723 0.36346 0.09205 1.00000
  Th3 Th 0.22951 0.54807 0.63585 1.00000
  Th4 Th 0.68277 0.63654 0.90795 1.00000

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