YH3

Alexandria ALEX

Alex-ID: agm070907902 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

YH3

Alex-ID

agm070907902

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

304.96

Å³

晶胞参数 a

6.5653

晶胞参数 b

7.3068

晶胞参数 c

7.2805

α 角

60.83

β 角

89.78

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

YH3

8.00 · 25.0%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0360

eV/atom

形成能

-0.6739

eV/atom

校正后总能量

-151.0245

原始总能量

-151.0245

电子结构

间接带隙

0.6750

直接带隙

1.5464

费米能级态密度

-0.1129

总磁矩

0.0000

μB

其他信息

原型 ID

AB3_5155_spg13

分解产物

YH3

计算时间

2024-10-21 19:50:57.602496

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: agm070907902).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070907902
data_agm070907902
_cell_length_a     6.56532
_cell_length_b     7.30685
_cell_length_c     7.28054
_cell_angle_alpha  60.82966
_cell_angle_beta   89.77745
_cell_angle_gamma  89.97884
_cell_volume       304.96274
_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 0.63667 0.76195 0.43124 1.00000
  Y2 Y 0.66008 0.77801 0.93063 1.00000
  Y3 Y 0.64920 0.29364 0.94741 1.00000
  Y4 Y 0.62967 0.25972 0.45109 1.00000
  Y5 Y 0.10916 0.42885 0.11569 1.00000
  Y6 Y 0.13859 0.94420 0.12016 1.00000
  Y7 Y 0.13619 0.94946 0.60155 1.00000
  Y8 Y 0.13959 0.43967 0.61522 1.00000
  H1 H 0.19001 0.10279 0.78446 1.00000
  H2 H 0.84667 0.54611 0.91482 1.00000
  H3 H 0.45906 0.94729 0.66234 1.00000
  H4 H 0.79522 0.45174 0.62284 1.00000
  H5 H 0.12135 0.10707 0.28087 1.00000
  H6 H 0.73137 0.59013 0.26789 1.00000
  H7 H 0.16286 0.60721 0.27468 1.00000
  H8 H 0.79288 0.94825 0.11579 1.00000
  H9 H 0.47596 0.45771 0.56851 1.00000
  H10 H 0.53643 0.09183 0.28152 1.00000
  H11 H 0.66934 0.11295 0.78389 1.00000
  H12 H 0.78598 0.93750 0.60206 1.00000
  H13 H 0.28639 0.26601 0.44456 1.00000
  H14 H 0.30024 0.26959 0.95479 1.00000
  H15 H 0.98044 0.77249 0.44577 1.00000
  H16 H 0.48200 0.46428 0.10781 1.00000
  H17 H 0.56415 0.61838 0.76013 1.00000
  H18 H 0.98598 0.26208 0.93717 1.00000
  H19 H 0.46191 0.86023 0.12188 1.00000
  H20 H 0.81818 0.26886 0.20875 1.00000
  H21 H 0.00250 0.79339 0.94061 1.00000
  H22 H 0.18392 0.61545 0.78965 1.00000
  H23 H 0.97198 0.26677 0.47521 1.00000
  H24 H 0.29603 0.78642 0.44102 1.00000

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