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YHo7Sc4

Alexandria ALEX

Alex-ID: agm003665151 · 空间群: C2/m (#12)

基础信息

化学式
YHo7Sc4
Alex-ID
agm003665151
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
354.65
ų
晶胞参数 a
5.7062
Å
晶胞参数 b
9.0354
Å
晶胞参数 c
8.2229
Å
α 角
65.60
°
β 角
69.70
°
γ 角
71.59
°

组成

元素组成(原子分数)
组成信息
化学式
YHo7Sc4
Y
1.00 · 8.3%
Ho
7.00 · 58.3%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2524
eV/atom
形成能
0.2514
eV/atom
校正后总能量
-60.8226
eV
原始总能量
-60.8226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
20.0159
总磁矩
0.5211
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

YHo8 Y5Ho Sc

计算时间

2022-04-20 14:30:36.544848

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: agm003665151).

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 agm003665151
data_agm003665151
_cell_length_a     5.70617
_cell_length_b     9.03539
_cell_length_c     8.22285
_cell_angle_alpha  65.60149
_cell_angle_beta   69.69790
_cell_angle_gamma  71.59285
_cell_volume       354.64647
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.79091 0.88220 0.53599 1.00000
  Ho2 Ho 0.20909 0.11780 0.46401 1.00000
  Ho3 Ho 0.08865 0.55296 0.26974 1.00000
  Ho4 Ho 0.91135 0.44704 0.73026 1.00000
  Ho5 Ho 0.24272 0.72188 0.79268 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.75728 0.27812 0.20732 1.00000
  Sc1 Sc 0.55428 0.29747 0.59397 1.00000
  Sc2 Sc 0.44572 0.70253 0.40603 1.00000
  Sc3 Sc 0.66738 0.65302 0.01221 1.00000
  Sc4 Sc 0.33262 0.34698 0.98779 1.00000
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