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Y2H5

Alexandria ALEX

Alex-ID: agm006244693 · 空间群: Ibam (#72)

基础信息

化学式
Y2H5
Alex-ID
agm006244693
元素数
2
位点数
14
空间群
Ibam (#72)
晶系
orthorhombic
体积
138.81
ų
晶胞参数 a
6.4357
Å
晶胞参数 b
6.4357
Å
晶胞参数 c
6.4357
Å
α 角
135.70
°
β 角
130.62
°
γ 角
68.49
°

组成

元素组成(原子分数)
组成信息
化学式
Y2H5
Y
4.00 · 28.6%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0353
eV/atom
形成能
-0.7127
eV/atom
校正后总能量
-68.2269
eV
原始总能量
-68.2269
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
1.6073
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_492_spg72

分解产物

YH3 YH2

计算时间

2024-02-21 13:46:56

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: agm006244693).

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 agm006244693
data_agm006244693
_cell_length_a     6.43566
_cell_length_b     6.43566
_cell_length_c     6.43566
_cell_angle_alpha  135.69659
_cell_angle_beta   130.62401
_cell_angle_gamma  68.48508
_cell_volume       138.80944
_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
  Y1 Y 0.64570 0.88048 0.76523 1.00000
  Y2 Y 0.35430 0.11952 0.23477 1.00000
  Y3 Y 0.11525 0.38048 0.73477 1.00000
  Y4 Y 0.88475 0.61952 0.26523 1.00000
  H1 H 0.25012 0.58449 0.66563 1.00000
  H2 H 0.74988 0.41551 0.33437 1.00000
  H3 H 0.91886 0.08449 0.83437 1.00000
  H4 H 0.08114 0.91551 0.16563 1.00000
  H5 H 0.74352 0.99352 0.25000 1.00000
  H6 H 0.25648 0.50648 0.25000 1.00000
  H7 H 0.25648 0.00648 0.75000 1.00000
  H8 H 0.74352 0.49352 0.75000 1.00000
  H9 H 0.50000 0.25000 0.75000 1.00000
  H10 H 0.50000 0.75000 0.25000 1.00000
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