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Hf10ZnSnSb4

Alexandria ALEX

Alex-ID: agm021899136 · 空间群: I422 (#97)

Alexandria Database API

基础信息

化学式
Hf10ZnSnSb4
Alex-ID
agm021899136
元素数
4
位点数
16
空间群
I422 (#97)
晶系
tetragonal
体积
340.30
ų
晶胞参数 a
8.2922
Å
晶胞参数 b
8.2922
Å
晶胞参数 c
8.2922
Å
α 角
96.50
°
β 角
96.50
°
γ 角
140.67
°

组成

元素组成（原子分数）
组成信息
化学式
Hf10ZnSnSb4
Hf
10.00 · 62.5%
Zn
1.00 · 6.3%
Sn
1.00 · 6.3%
Sb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4593
eV/atom
校正后总能量
-128.6537
eV
原始总能量
-128.6537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0693
eV
费米能级态密度
7.7934
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D10_21_spg97

分解产物

Hf10ZnSnSb4

计算时间

2025-01-17 15:02:12

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: agm021899136).

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 agm021899136
data_agm021899136
_cell_length_a     8.29224
_cell_length_b     8.29224
_cell_length_c     8.29224
_cell_angle_alpha  96.50225
_cell_angle_beta   96.50225
_cell_angle_gamma  140.67062
_cell_volume       340.29510
_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
  Hf1 Hf 0.66673 0.96191 0.14420 1.00000
  Hf2 Hf 0.81771 0.52252 0.85580 1.00000
  Hf3 Hf 0.18229 0.03809 0.70481 1.00000
  Hf4 Hf 0.33327 0.47748 0.29519 1.00000
  Hf5 Hf 0.96191 0.81771 0.29519 1.00000
  Hf6 Hf 0.52252 0.66673 0.70481 1.00000
  Hf7 Hf 0.03809 0.33327 0.85580 1.00000
  Hf8 Hf 0.47748 0.18229 0.14420 1.00000
  Hf9 Hf 0.00000 0.50000 0.50000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.58525 0.41475 0.50000 1.00000
  Sb2 Sb 0.91475 0.08525 0.50000 1.00000
  Sb3 Sb 0.08525 0.58525 0.17051 1.00000
  Sb4 Sb 0.41475 0.91475 0.82949 1.00000
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