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Er2Hf2Zn3

Alexandria ALEX

Alex-ID: agm011492263 · 空间群: I4/mmm (#139)

基础信息

化学式
Er2Hf2Zn3
Alex-ID
agm011492263
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
146.51
ų
晶胞参数 a
13.1484
Å
晶胞参数 b
13.1484
Å
晶胞参数 c
13.1484
Å
α 角
165.29
°
β 角
165.29
°
γ 角
20.86
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Hf2Zn3
Er
2.00 · 28.6%
Hf
2.00 · 28.6%
Zn
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-0.2422
eV/atom
校正后总能量
-34.5628
eV
原始总能量
-34.5628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0291
eV
费米能级态密度
6.3230
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C3_173_spg139

分解产物

Hf2Zn ErZn

计算时间

2025-06-06 13:24:58

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: agm011492263).

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 agm011492263
data_agm011492263
_cell_length_a     13.14837
_cell_length_b     13.14837
_cell_length_c     13.14837
_cell_angle_alpha  165.29165
_cell_angle_beta   165.29165
_cell_angle_gamma  20.85868
_cell_volume       146.51340
_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
  Er1 Er 0.42648 0.42648 0.00000 1.00000
  Er2 Er 0.57352 0.57352 1.00000 1.00000
  Hf1 Hf 0.28781 0.28781 1.00000 1.00000
  Hf2 Hf 0.71219 0.71219 0.00000 1.00000
  Zn1 Zn 0.14739 0.14739 1.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.85261 0.85261 0.00000 1.00000
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