Y2H13

Alexandria ALEX

Alex-ID: agm098328582 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Y2H13

Alex-ID

agm098328582

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

272.76

Å³

晶胞参数 a

7.1657

晶胞参数 b

5.9311

晶胞参数 c

7.2313

α 角

101.39

β 角

64.93

γ 角

93.21

组成

元素组成（原子分数）

组成信息

化学式

Y2H13

4.00 · 13.3%

26.00 · 86.7%

能量与稳定性

凸包上方能量

0.1107

eV/atom

形成能

-0.2680

eV/atom

校正后总能量

-118.1253

原始总能量

-118.1253

电子结构

间接带隙

3.1609

直接带隙

3.1759

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B13_398_spg1

分解产物

YH3 H2

计算时间

2025-04-30 09:51:41

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: agm098328582).

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 agm098328582
data_agm098328582
_cell_length_a     7.16573
_cell_length_b     5.93114
_cell_length_c     7.23128
_cell_angle_alpha  101.39045
_cell_angle_beta   64.92788
_cell_angle_gamma  93.21109
_cell_volume       272.76208
_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 0.74665 0.94495 0.81591 1.00000
  Y2 Y 0.16624 0.99030 0.17621 1.00000
  Y3 Y 0.43670 0.51837 0.23102 1.00000
  Y4 Y 0.44238 0.47188 0.76451 1.00000
  H1 H 0.36795 0.05886 0.66646 1.00000
  H2 H 0.81643 0.94903 0.26264 1.00000
  H3 H 0.02087 0.66690 0.67415 1.00000
  H4 H 0.94412 0.28473 0.20930 1.00000
  H5 H 0.42089 0.85420 0.87278 1.00000
  H6 H 0.63144 0.30682 0.39661 1.00000
  H7 H 0.07420 0.35392 0.88459 1.00000
  H8 H 0.78142 0.53595 0.15132 1.00000
  H9 H 0.75188 0.62005 0.25616 1.00000
  H10 H 0.08243 0.43187 0.80948 1.00000
  H11 H 0.54908 0.22441 0.38608 1.00000
  H12 H 0.69595 0.66202 0.59476 1.00000
  H13 H 0.98094 0.34285 0.29268 1.00000
  H14 H 0.92836 0.59509 0.67201 1.00000
  H15 H 0.81065 0.95450 0.37337 1.00000
  H16 H 0.30503 0.09957 0.61574 1.00000
  H17 H 0.21338 0.28074 0.36881 1.00000
  H18 H 0.01280 0.94309 0.50456 1.00000
  H19 H 0.43425 0.89356 0.22505 1.00000
  H20 H 0.66774 0.19957 0.67714 1.00000
  H21 H 0.62769 0.61231 0.92624 1.00000
  H22 H 0.35232 0.26112 0.01489 1.00000
  H23 H 0.67396 0.26608 0.04500 1.00000
  H24 H 0.23136 0.61958 0.10220 1.00000
  H25 H 0.98172 0.96065 0.97110 1.00000
  H26 H 0.35118 0.59702 0.55923 1.00000

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