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ErAl2ZnH8

Alexandria ALEX

Alex-ID: agm007459812 · 空间群: C2/m (#12)

基础信息

化学式
ErAl2ZnH8
Alex-ID
agm007459812
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
101.95
ų
晶胞参数 a
5.7215
Å
晶胞参数 b
5.7215
Å
晶胞参数 c
5.4192
Å
α 角
63.21
°
β 角
63.21
°
γ 角
40.96
°

组成

元素组成(原子分数)
组成信息
化学式
ErAl2ZnH8
Er
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2464
eV/atom
形成能
-0.0611
eV/atom
校正后总能量
-39.9828
eV
原始总能量
-39.9828
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
0.5135
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1035_spg1

分解产物

Al3Zn4 AlH3 ErH3 Zn

计算时间

2024-02-08 20:23:55

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: agm007459812).

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 agm007459812
data_agm007459812
_cell_length_a     5.72151
_cell_length_b     5.72151
_cell_length_c     5.41923
_cell_angle_alpha  63.20673
_cell_angle_beta   63.20673
_cell_angle_gamma  40.96428
_cell_volume       101.95287
_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 0.50000 0.50000 1.00000
  Al1 Al 0.70970 0.70970 0.80534 1.00000
  Al2 Al 0.29030 0.29030 0.19466 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10740 0.10740 0.32142 1.00000
  H2 H 0.28590 0.28590 0.86285 1.00000
  H3 H 0.89260 0.89260 0.67858 1.00000
  H4 H 0.71410 0.71410 0.13715 1.00000
  H5 H 0.88067 0.36713 0.67862 1.00000
  H6 H 0.11933 0.63287 0.32138 1.00000
  H7 H 0.36713 0.88067 0.67862 1.00000
  H8 H 0.63287 0.11933 0.32138 1.00000
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