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Y2Ho3Sc4

Alexandria ALEX

Alex-ID: agm003336740 · 空间群: C2/c (#15)

基础信息

化学式
Y2Ho3Sc4
Alex-ID
agm003336740
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
509.40
ų
晶胞参数 a
5.8579
Å
晶胞参数 b
10.8710
Å
晶胞参数 c
10.8710
Å
α 角
60.96
°
β 角
62.26
°
γ 角
62.26
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Ho3Sc4
Y
4.00 · 22.2%
Ho
6.00 · 33.3%
Sc
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1161
eV/atom
形成能
0.1144
eV/atom
校正后总能量
-101.9171
eV
原始总能量
-101.9171
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
27.5878
总磁矩
-0.0007
μB

其他信息

原型 ID

A2B3C4_573_spg15

分解产物

YHo8 Y5Ho Sc

计算时间

2022-01-30 04:17:07.104381

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: agm003336740).

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 agm003336740
data_agm003336740
_cell_length_a     5.85792
_cell_length_b     10.87096
_cell_length_c     10.87096
_cell_angle_alpha  60.96468
_cell_angle_beta   62.26114
_cell_angle_gamma  62.26114
_cell_volume       509.40106
_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
  Y1 Y 0.44187 0.22847 0.51346 1.00000
  Y2 Y 0.05813 0.48654 0.77153 1.00000
  Y3 Y 0.55813 0.77153 0.48654 1.00000
  Y4 Y 0.94187 0.51346 0.22847 1.00000
  Ho1 Ho 0.79914 0.06790 0.25574 1.00000
  Ho2 Ho 0.70086 0.74426 0.93210 1.00000
  Ho3 Ho 0.20086 0.93210 0.74426 1.00000
  Ho4 Ho 0.29914 0.25574 0.06790 1.00000
  Ho5 Ho 0.25000 0.60220 0.39780 1.00000
  Ho6 Ho 0.75000 0.39780 0.60220 1.00000
  Sc1 Sc 0.43881 0.90203 0.17905 1.00000
  Sc2 Sc 0.06119 0.82095 0.09797 1.00000
  Sc3 Sc 0.56119 0.09797 0.82095 1.00000
  Sc4 Sc 0.93881 0.17905 0.90203 1.00000
  Sc5 Sc 0.09918 0.13524 0.42158 1.00000
  Sc6 Sc 0.40082 0.57842 0.86476 1.00000
  Sc7 Sc 0.90082 0.86476 0.57842 1.00000
  Sc8 Sc 0.59918 0.42158 0.13524 1.00000
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