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Ho3Sn3Ir

Alexandria ALEX

Alex-ID: agm044504528 · 空间群: C2/m (#12)

基础信息

化学式
Ho3Sn3Ir
Alex-ID
agm044504528
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
348.78
ų
晶胞参数 a
4.4719
Å
晶胞参数 b
5.9563
Å
晶胞参数 c
14.3158
Å
α 角
84.47
°
β 角
81.01
°
γ 角
67.95
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3Sn3Ir
Ho
6.00 · 42.9%
Sn
6.00 · 42.9%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0200
eV/atom
形成能
-0.7458
eV/atom
校正后总能量
-79.6518
eV
原始总能量
-79.6518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
9.9397
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_34_spg12

分解产物

HoSn HoSnIr

计算时间

2024-12-23 19:13:10

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: agm044504528).

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 agm044504528
data_agm044504528
_cell_length_a     4.47185
_cell_length_b     5.95625
_cell_length_c     14.31577
_cell_angle_alpha  84.46952
_cell_angle_beta   81.00808
_cell_angle_gamma  67.95136
_cell_volume       348.78106
_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 0.51754 0.34493 0.62129 1.00000
  Ho2 Ho 0.48246 0.65507 0.37871 1.00000
  Ho3 Ho 0.26552 0.22521 0.24386 1.00000
  Ho4 Ho 0.73448 0.77479 0.75614 1.00000
  Ho5 Ho 0.40069 0.27486 0.92392 1.00000
  Ho6 Ho 0.59931 0.72514 0.07608 1.00000
  Sn1 Sn 0.85151 0.76334 0.53219 1.00000
  Sn2 Sn 0.14849 0.23666 0.46781 1.00000
  Sn3 Sn 0.12726 0.82344 0.92295 1.00000
  Sn4 Sn 0.87274 0.17656 0.07705 1.00000
  Sn5 Sn 0.98468 0.79893 0.23216 1.00000
  Sn6 Sn 0.01532 0.20107 0.76784 1.00000
  Ir1 Ir 0.75670 0.10876 0.37942 1.00000
  Ir2 Ir 0.24330 0.89124 0.62058 1.00000
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