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Y2ZnH7

Alexandria ALEX

Alex-ID: agm006196847 · 空间群: R-3m (#166)

基础信息

化学式
Y2ZnH7
Alex-ID
agm006196847
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
126.23
ų
晶胞参数 a
4.9238
Å
晶胞参数 b
4.9239
Å
晶胞参数 c
6.6539
Å
α 角
111.76
°
β 角
68.22
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ZnH7
H
7.00 · 70.0%
Y
2.00 · 20.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2695
eV/atom
形成能
-0.3047
eV/atom
校正后总能量
-39.9298
eV
原始总能量
-39.9298
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
1.7845
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_796_spg12

分解产物

ZnH2 YH3 Zn

计算时间

2024-02-06 18:39:28

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: agm006196847).

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 agm006196847
data_agm006196847
_cell_length_a     4.92383
_cell_length_b     4.92387
_cell_length_c     6.65388
_cell_angle_alpha  111.75701
_cell_angle_beta   68.22109
_cell_angle_gamma  120.01599
_cell_volume       126.23072
_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
  H1 H 0.10280 0.76863 0.15042 1.00000
  H2 H 0.84385 0.94298 0.84315 1.00000
  H3 H 0.38616 0.48536 0.84320 1.00000
  H4 H 0.10273 0.22610 0.15032 1.00000
  H5 H 0.47321 0.85547 0.49677 1.00000
  H6 H 0.56025 0.22607 0.15043 1.00000
  H7 H 0.84377 0.48546 0.84339 1.00000
  Y1 Y 0.35866 0.97045 0.84068 1.00000
  Y2 Y 0.58780 0.74107 0.15287 1.00000
  Zn1 Zn 0.97317 0.35580 0.99693 1.00000
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