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Ho2Hf2Sn2N

Alexandria ALEX

Alex-ID: agm024246904 · 空间群: I4/mmm (#139)

基础信息

化学式
Ho2Hf2Sn2N
Alex-ID
agm024246904
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
154.47
ų
晶胞参数 a
4.3998
Å
晶胞参数 b
4.3998
Å
晶胞参数 c
8.5637
Å
α 角
75.13
°
β 角
104.87
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Hf2Sn2N
Ho
2.00 · 28.6%
Hf
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
-0.9908
eV/atom
校正后总能量
-51.9573
eV
原始总能量
-51.9573
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
5.3171
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_1_spg139

分解产物

Ho5Sn3 Hf3N2 Ho5Sn4 Ho4Hf2Sn5

计算时间

2025-04-18 19:43:08

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: agm024246904).

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 agm024246904
data_agm024246904
_cell_length_a     4.39984
_cell_length_b     4.39984
_cell_length_c     8.56372
_cell_angle_alpha  75.13227
_cell_angle_beta   104.86773
_cell_angle_gamma  89.96001
_cell_volume       154.47329
_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 0.16347 0.83653 0.82659 1.00000
  Ho2 Ho 0.83653 0.16347 0.17341 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.36275 0.63725 0.22558 1.00000
  Sn2 Sn 0.63725 0.36275 0.77442 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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