Y2(ZnH4)3

Alexandria ALEX

Alex-ID: agm090280495 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Y2(ZnH4)3

Alex-ID

agm090280495

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

369.17

Å³

晶胞参数 a

6.2119

晶胞参数 b

7.3582

晶胞参数 c

8.8710

α 角

78.11

β 角

75.29

γ 角

71.89

组成

元素组成（原子分数）

组成信息

化学式

Y2(ZnH4)3

4.00 · 11.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.1167

eV/atom

形成能

-0.2395

eV/atom

校正后总能量

-119.4168

原始总能量

-119.4168

电子结构

间接带隙

2.1717

直接带隙

2.3549

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C12_138_spg1

分解产物

ZnH2 YH3

计算时间

2025-05-26 18:32:29

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: agm090280495).

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

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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 agm090280495
data_agm090280495
_cell_length_a     6.21188
_cell_length_b     7.35816
_cell_length_c     8.87097
_cell_angle_alpha  78.10688
_cell_angle_beta   75.29360
_cell_angle_gamma  71.88527
_cell_volume       369.16944
_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 0.92948 0.78560 0.27595 1.00000
  Y2 Y 0.03593 0.26101 0.19024 1.00000
  Y3 Y 0.45322 0.28544 0.75773 1.00000
  Y4 Y 0.53414 0.79445 0.70734 1.00000
  Zn1 Zn 0.27260 0.29308 0.49760 1.00000
  Zn2 Zn 0.53750 0.57609 0.42163 1.00000
  Zn3 Zn 0.03023 0.57483 0.90744 1.00000
  Zn4 Zn 0.45919 0.84732 0.05565 1.00000
  Zn5 Zn 0.64834 0.27639 0.04556 1.00000
  Zn6 Zn 0.97740 0.91966 0.56790 1.00000
  H1 H 0.88622 0.73331 0.53798 1.00000
  H2 H 0.95858 0.02684 0.37925 1.00000
  H3 H 0.72893 0.03030 0.67335 1.00000
  H4 H 0.21026 0.86586 0.62735 1.00000
  H5 H 0.71261 0.42829 0.12911 1.00000
  H6 H 0.74399 0.28480 0.85510 1.00000
  H7 H 0.82708 0.08615 0.15055 1.00000
  H8 H 0.38461 0.26009 0.06016 1.00000
  H9 H 0.67034 0.82658 0.13971 1.00000
  H10 H 0.46440 0.99910 0.88026 1.00000
  H11 H 0.44710 0.67687 0.96835 1.00000
  H12 H 0.19668 0.95079 0.15870 1.00000
  H13 H 0.10644 0.32044 0.92846 1.00000
  H14 H 0.05203 0.57173 0.09938 1.00000
  H15 H 0.29888 0.58307 0.81291 1.00000
  H16 H 0.82710 0.71520 0.82660 1.00000
  H17 H 0.83471 0.50435 0.33612 1.00000
  H18 H 0.58000 0.81220 0.42968 1.00000
  H19 H 0.29820 0.63629 0.34287 1.00000
  H20 H 0.59301 0.52329 0.61838 1.00000
  H21 H 0.25211 0.22328 0.34927 1.00000
  H22 H 0.54641 0.31572 0.48013 1.00000
  H23 H 0.14119 0.41822 0.64280 1.00000
  H24 H 0.36112 0.09337 0.64649 1.00000

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