Y(MgH4)4

Alexandria ALEX

Alex-ID: agm079100694 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Y(MgH4)4

Alex-ID

agm079100694

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

226.05

Å³

晶胞参数 a

5.3007

晶胞参数 b

5.7969

晶胞参数 c

8.1589

α 角

107.51

β 角

88.33

γ 角

108.55

组成

元素组成（原子分数）

组成信息

化学式

Y(MgH4)4

1.00 · 4.8%

4.00 · 19.0%

16.00 · 76.2%

能量与稳定性

凸包上方能量

0.1415

eV/atom

形成能

-0.1729

eV/atom

校正后总能量

-68.3074

原始总能量

-68.3074

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3917

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C16_26_spg1

分解产物

MgH6 YH3 MgH2

计算时间

2025-05-28 19:04:18

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: agm079100694).

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 agm079100694
data_agm079100694
_cell_length_a     5.30075
_cell_length_b     5.79690
_cell_length_c     8.15893
_cell_angle_alpha  107.51258
_cell_angle_beta   88.32871
_cell_angle_gamma  108.54847
_cell_volume       226.05245
_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 0.85457 0.07406 0.91796 1.00000
  Mg1 Mg 0.87297 0.47912 0.70699 1.00000
  Mg2 Mg 0.98291 0.99989 0.50079 1.00000
  Mg3 Mg 0.59124 0.08495 0.28118 1.00000
  Mg4 Mg 0.55225 0.52804 0.04777 1.00000
  H1 H 0.08719 0.27342 0.72511 1.00000
  H2 H 0.39774 0.81004 0.77876 1.00000
  H3 H 0.29244 0.04708 0.39769 1.00000
  H4 H 0.18352 0.41251 0.04658 1.00000
  H5 H 0.48769 0.78127 0.70314 1.00000
  H6 H 0.36324 0.59757 0.41950 1.00000
  H7 H 0.18827 0.99913 0.05510 1.00000
  H8 H 0.22986 0.49418 0.41084 1.00000
  H9 H 0.70340 0.32400 0.14378 1.00000
  H10 H 0.52997 0.86898 0.05085 1.00000
  H11 H 0.09863 0.04490 0.13065 1.00000
  H12 H 0.61499 0.25971 0.81473 1.00000
  H13 H 0.83549 0.70264 0.91922 1.00000
  H14 H 0.71196 0.80838 0.31521 1.00000
  H15 H 0.83935 0.28004 0.47335 1.00000
  H16 H 0.91567 0.79675 0.65466 1.00000

获取直接链接