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Ho3ScCu2

Alexandria ALEX

Alex-ID: agm005609875 · 空间群: Pmc2_1 (#26)

基础信息

化学式
Ho3ScCu2
Alex-ID
agm005609875
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
284.90
ų
晶胞参数 a
3.5620
Å
晶胞参数 b
8.5035
Å
晶胞参数 c
9.4059
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3ScCu2
Ho
6.00 · 50.0%
Sc
2.00 · 16.7%
Cu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-0.0890
eV/atom
校正后总能量
-57.8415
eV
原始总能量
-57.8415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0400
eV
费米能级态密度
13.7338
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C3_2076_spg26

分解产物

Sc2Cu Ho HoCu

计算时间

2023-08-24 20:10:21.850174

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: agm005609875).

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 agm005609875
data_agm005609875
_cell_length_a     3.56196
_cell_length_b     8.50346
_cell_length_c     9.40590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.89519
_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 0.00000 0.49449 0.91935 1.00000
  Ho2 Ho 0.00000 0.99449 0.08065 1.00000
  Ho3 Ho 0.50000 0.67032 0.22161 1.00000
  Ho4 Ho 0.50000 0.17032 0.77839 1.00000
  Ho5 Ho 0.00000 0.33286 0.28791 1.00000
  Ho6 Ho 0.00000 0.83286 0.71209 1.00000
  Sc1 Sc 0.50000 0.50499 0.57083 1.00000
  Sc2 Sc 0.50000 0.00499 0.42917 1.00000
  Cu1 Cu 0.50000 0.77701 0.93266 1.00000
  Cu2 Cu 0.50000 0.27701 0.06734 1.00000
  Cu3 Cu 0.00000 0.22033 0.56175 1.00000
  Cu4 Cu 0.00000 0.72033 0.43825 1.00000
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