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Er2ZnGa12

Alexandria ALEX

Alex-ID: agm005782102 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式
Er2ZnGa12
Alex-ID
agm005782102
元素数
3
位点数
30
空间群
P4/nbm (#125)
晶系
tetragonal
体积
580.63
ų
晶胞参数 a
6.2139
Å
晶胞参数 b
6.2139
Å
晶胞参数 c
15.0373
Å
α 角
90.00
°
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
Er2ZnGa12
Er
4.00 · 13.3%
Zn
2.00 · 6.7%
Ga
24.00 · 80.0%

能量与稳定性

凸包上方能量
0.0504
eV/atom
形成能
-0.2311
eV/atom
校正后总能量
-100.4432
eV
原始总能量
-100.4432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0572
eV
费米能级态密度
5.8964
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_87_spg125

分解产物

Zn2Ga7 ErGa3 Ga

计算时间

2023-07-18 12:34:56.955846

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: agm005782102).

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 agm005782102
data_agm005782102
_cell_length_a     6.21394
_cell_length_b     6.21394
_cell_length_c     15.03725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.63484
_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 0.50000 0.00000 0.24588 1.00000
  Er2 Er 0.00000 0.50000 0.24588 1.00000
  Er3 Er 0.00000 0.50000 0.75412 1.00000
  Er4 Er 0.50000 0.00000 0.75412 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.81562 1.00000
  Ga2 Ga 0.00000 0.00000 0.81562 1.00000
  Ga3 Ga 0.75050 0.74950 0.90855 1.00000
  Ga4 Ga 0.25050 0.75050 0.90855 1.00000
  Ga5 Ga 0.00000 0.00000 0.34564 1.00000
  Ga6 Ga 0.24950 0.74950 0.09145 1.00000
  Ga7 Ga 0.83429 0.33429 0.57098 1.00000
  Ga8 Ga 0.50000 0.50000 0.34564 1.00000
  Ga9 Ga 0.24950 0.25050 0.90855 1.00000
  Ga10 Ga 0.74950 0.75050 0.09145 1.00000
  Ga11 Ga 0.33429 0.16571 0.57098 1.00000
  Ga12 Ga 0.66571 0.16571 0.42902 1.00000
  Ga13 Ga 0.00000 0.00000 0.65436 1.00000
  Ga14 Ga 0.16571 0.33429 0.42902 1.00000
  Ga15 Ga 0.25050 0.24950 0.09145 1.00000
  Ga16 Ga 0.83429 0.66571 0.42902 1.00000
  Ga17 Ga 0.66571 0.83429 0.57098 1.00000
  Ga18 Ga 0.00000 0.00000 0.18438 1.00000
  Ga19 Ga 0.16571 0.66571 0.57098 1.00000
  Ga20 Ga 0.50000 0.50000 0.65436 1.00000
  Ga21 Ga 0.74950 0.24950 0.90855 1.00000
  Ga22 Ga 0.50000 0.50000 0.18438 1.00000
  Ga23 Ga 0.33429 0.83429 0.42902 1.00000
  Ga24 Ga 0.75050 0.25050 0.09145 1.00000
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