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Ho2ScB2Ir5

Alexandria ALEX

Alex-ID: agm035409110 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ho2ScB2Ir5
Alex-ID
agm035409110
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
302.96
ų
晶胞参数 a
9.7850
Å
晶胞参数 b
9.7850
Å
晶胞参数 c
3.1642
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
Ho2ScB2Ir5
Ho
4.00 · 20.0%
Sc
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8299
eV/atom
校正后总能量
-162.8956
eV
原始总能量
-162.8956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0579
eV
费米能级态密度
4.3498
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_81_spg14

分解产物

Ho2ScB2Ir5

计算时间

2025-02-22 11:56:57

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: agm035409110).

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 agm035409110
data_agm035409110
_cell_length_a     9.78501
_cell_length_b     9.78501
_cell_length_c     3.16422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.96304
_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 0.17746 0.67746 0.00000 1.00000
  Ho2 Ho 0.82254 0.32254 0.00000 1.00000
  Ho3 Ho 0.32254 0.17746 0.00000 1.00000
  Ho4 Ho 0.67746 0.82254 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  B1 B 0.62055 0.12055 0.00000 1.00000
  B2 B 0.37945 0.87945 0.00000 1.00000
  B3 B 0.87945 0.62055 0.00000 1.00000
  B4 B 0.12055 0.37945 0.00000 1.00000
  Ir1 Ir 0.06898 0.22566 0.50000 1.00000
  Ir2 Ir 0.93102 0.77434 0.50000 1.00000
  Ir3 Ir 0.77434 0.06898 0.50000 1.00000
  Ir4 Ir 0.43102 0.72566 0.50000 1.00000
  Ir5 Ir 0.22566 0.93102 0.50000 1.00000
  Ir6 Ir 0.56898 0.27434 0.50000 1.00000
  Ir7 Ir 0.72566 0.56898 0.50000 1.00000
  Ir8 Ir 0.27434 0.43102 0.50000 1.00000
  Ir9 Ir 0.00000 0.50000 0.50000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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