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Hf2Zr3Sn

Alexandria ALEX

Alex-ID: agm005665446 · 空间群: Pmmn (#59)

基础信息

化学式
Hf2Zr3Sn
Alex-ID
agm005665446
元素数
3
位点数
12
空间群
Pmmn (#59)
晶系
orthorhombic
体积
277.73
ų
晶胞参数 a
5.6750
Å
晶胞参数 b
14.6173
Å
晶胞参数 c
10.0687
Å
α 角
160.58
°
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
Hf2Zr3Sn
Hf
4.00 · 33.3%
Zr
6.00 · 50.0%
Sn
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2228
eV/atom
形成能
-0.0364
eV/atom
校正后总能量
-99.5451
eV
原始总能量
-99.5451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
14.6165
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_3119_spg11

分解产物

HfZr2 Zr5Sn3 Hf

计算时间

2023-08-25 17:20:28.819293

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: agm005665446).

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 agm005665446
data_agm005665446
_cell_length_a     5.67500
_cell_length_b     14.61729
_cell_length_c     10.06866
_cell_angle_alpha  160.57837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.72708
_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 0.00189 0.27347 0.29740 1.00000
  Hf2 Hf 0.49811 0.27347 0.29740 1.00000
  Hf3 Hf 0.99811 0.72653 0.70260 1.00000
  Hf4 Hf 0.50189 0.72653 0.70260 1.00000
  Zr1 Zr 0.75000 0.94077 0.63280 1.00000
  Zr2 Zr 0.75000 0.31064 0.62138 1.00000
  Zr3 Zr 0.25000 0.18953 0.87857 1.00000
  Zr4 Zr 0.75000 0.81047 0.12143 1.00000
  Zr5 Zr 0.25000 0.68936 0.37862 1.00000
  Zr6 Zr 0.25000 0.05923 0.36720 1.00000
  Sn1 Sn 0.25000 0.61561 0.97985 1.00000
  Sn2 Sn 0.75000 0.38439 0.02015 1.00000
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