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ZrAl2ZnH8

Alexandria ALEX

Alex-ID: agm007456762 · 空间群: C2/m (#12)

基础信息

化学式
ZrAl2ZnH8
Alex-ID
agm007456762
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
92.37
ų
晶胞参数 a
5.6964
Å
晶胞参数 b
5.6964
Å
晶胞参数 c
5.2259
Å
α 角
59.89
°
β 角
59.89
°
γ 角
40.11
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAl2ZnH8
Zr
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
0.2562
eV/atom
形成能
0.0135
eV/atom
校正后总能量
-43.0736
eV
原始总能量
-43.0736
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
0.9700
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1035_spg1

分解产物

AlH3 ZrH2 Zn

计算时间

2024-02-08 10:16:27

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: agm007456762).

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 agm007456762
data_agm007456762
_cell_length_a     5.69638
_cell_length_b     5.69638
_cell_length_c     5.22592
_cell_angle_alpha  59.89287
_cell_angle_beta   59.89287
_cell_angle_gamma  40.11040
_cell_volume       92.36978
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.72643 0.72643 0.77355 1.00000
  Al2 Al 0.27357 0.27357 0.22645 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08248 0.08248 0.27957 1.00000
  H2 H 0.28337 0.28337 0.85174 1.00000
  H3 H 0.91752 0.91752 0.72043 1.00000
  H4 H 0.71663 0.71663 0.14826 1.00000
  H5 H 0.88422 0.38343 0.61794 1.00000
  H6 H 0.11578 0.61657 0.38206 1.00000
  H7 H 0.38343 0.88422 0.61794 1.00000
  H8 H 0.61657 0.11578 0.38206 1.00000
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