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Ho6ScAl

Alexandria ALEX

Alex-ID: agm003767973 · 空间群: R-3 (#148)

基础信息

化学式
Ho6ScAl
Alex-ID
agm003767973
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
231.76
ų
晶胞参数 a
8.9495
Å
晶胞参数 b
8.4458
Å
晶胞参数 c
6.1515
Å
α 角
46.67
°
β 角
43.35
°
γ 角
58.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6ScAl
Ho
6.00 · 75.0%
Sc
1.00 · 12.5%
Al
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1650
eV/atom
形成能
0.0440
eV/atom
校正后总能量
-37.1958
eV
原始总能量
-37.1958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
11.8216
总磁矩
0.7632
μB

其他信息

原型 ID

ABC6_227_spg2

分解产物

Sc2Al Ho2Al Ho

计算时间

2022-04-19 21:49:41.618496

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: agm003767973).

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 agm003767973
data_agm003767973
_cell_length_a     8.94953
_cell_length_b     8.44576
_cell_length_c     6.15150
_cell_angle_alpha  46.67450
_cell_angle_beta   43.34743
_cell_angle_gamma  58.05429
_cell_volume       231.75598
_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 0.03299 0.45086 0.75848 1.00000
  Ho2 Ho 0.75764 0.96726 0.72610 1.00000
  Ho3 Ho 0.54914 0.24223 0.17596 1.00000
  Ho4 Ho 0.24236 0.03274 0.27390 1.00000
  Ho5 Ho 0.96701 0.54914 0.24152 1.00000
  Ho6 Ho 0.45086 0.75777 0.82404 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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