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Ho2Sc13

Alexandria ALEX

Alex-ID: agm003285992 · 空间群: P-1 (#2)

基础信息

化学式
Ho2Sc13
Alex-ID
agm003285992
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
376.89
ų
晶胞参数 a
6.0944
Å
晶胞参数 b
8.2825
Å
晶胞参数 c
8.3050
Å
α 角
113.88
°
β 角
80.96
°
γ 角
98.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Sc13
Ho
2.00 · 13.3%
Sc
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
0.0631
eV/atom
校正后总能量
-90.5202
eV
原始总能量
-90.5201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.6369
总磁矩
0.0015
μB

其他信息

原型 ID

A2B13_9_spg2

分解产物

Sc Ho

计算时间

2022-01-16 13:25:11.693027

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: agm003285992).

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 agm003285992
data_agm003285992
_cell_length_a     6.09443
_cell_length_b     8.28248
_cell_length_c     8.30498
_cell_angle_alpha  113.88215
_cell_angle_beta   80.96247
_cell_angle_gamma  98.52247
_cell_volume       376.89420
_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 0.91529 0.80065 0.57968 1.00000
  Ho2 Ho 0.08471 0.19935 0.42032 1.00000
  Sc1 Sc 0.71112 0.62119 0.01323 1.00000
  Sc2 Sc 0.28888 0.37881 0.98677 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.33960 0.06036 0.65779 1.00000
  Sc5 Sc 0.66040 0.93964 0.34221 1.00000
  Sc6 Sc 0.11025 0.55095 0.74824 1.00000
  Sc7 Sc 0.88975 0.44905 0.25176 1.00000
  Sc8 Sc 0.39532 0.59781 0.39868 1.00000
  Sc9 Sc 0.60468 0.40219 0.60132 1.00000
  Sc10 Sc 0.48463 0.83062 0.83985 1.00000
  Sc11 Sc 0.51537 0.16938 0.16015 1.00000
  Sc12 Sc 0.80847 0.21586 0.81707 1.00000
  Sc13 Sc 0.19153 0.78414 0.18293 1.00000
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