导航

HEAS Data Platform · 材料科学计算数据库

Ho3ScAl3

Alexandria ALEX

Alex-ID: agm003545507 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ho3ScAl3
Alex-ID
agm003545507
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
340.82
ų
晶胞参数 a
7.1055
Å
晶胞参数 b
7.1055
Å
晶胞参数 c
6.7567
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.52
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3ScAl3
Ho
6.00 · 42.9%
Sc
2.00 · 14.3%
Al
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1029
eV/atom
形成能
-0.2742
eV/atom
校正后总能量
-66.4464
eV
原始总能量
-66.4464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
6.7801
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Ho2ScAl3 Sc2Al Ho2Al

计算时间

2022-03-23 08:14:30.793600

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: agm003545507).

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 agm003545507
data_agm003545507
_cell_length_a     7.10553
_cell_length_b     7.10553
_cell_length_c     6.75672
_cell_angle_alpha  90.00016
_cell_angle_beta   90.00018
_cell_angle_gamma  87.52292
_cell_volume       340.81860
_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 0.74580 0.74580 0.50002 1.00000
  Ho2 Ho 0.25077 0.74923 0.50000 1.00000
  Ho3 Ho 0.74923 0.25077 0.50000 1.00000
  Ho4 Ho 0.28429 0.71571 0.00000 1.00000
  Ho5 Ho 0.71571 0.28429 1.00000 1.00000
  Ho6 Ho 0.25420 0.25420 0.49998 1.00000
  Sc1 Sc 0.75774 0.75774 0.00000 1.00000
  Sc2 Sc 0.24226 0.24226 1.00000 1.00000
  Al1 Al 1.00000 1.00000 0.22362 1.00000
  Al2 Al 0.00000 0.49999 0.76709 1.00000
  Al3 Al 0.49999 0.00000 0.76709 1.00000
  Al4 Al 1.00000 0.50001 0.23291 1.00000
  Al5 Al 0.50001 1.00000 0.23291 1.00000
  Al6 Al 0.00000 0.00000 0.77638 1.00000
获取直接链接