Y2(MgH4)3

Alexandria ALEX

Alex-ID: agm089943733 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Y2(MgH4)3

Alex-ID

agm089943733

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

338.23

Å³

晶胞参数 a

8.3540

晶胞参数 b

6.5513

晶胞参数 c

6.3584

α 角

91.29

β 角

99.63

γ 角

99.22

组成

元素组成（原子分数）

组成信息

化学式

Y2(MgH4)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

0.1193

eV/atom

形成能

-0.3620

eV/atom

校正后总能量

-125.4820

原始总能量

-125.4820

电子结构

间接带隙

1.3744

直接带隙

1.4484

费米能级态密度

-0.0012

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C12_167_spg1

分解产物

YH3 MgH2

计算时间

2025-05-29 14:03:42

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: agm089943733).

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 agm089943733
data_agm089943733
_cell_length_a     8.35402
_cell_length_b     6.55131
_cell_length_c     6.35839
_cell_angle_alpha  91.29192
_cell_angle_beta   99.62905
_cell_angle_gamma  99.21656
_cell_volume       338.22528
_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 0.33035 0.78148 0.83854 1.00000
  Y2 Y 0.32083 0.30819 0.06290 1.00000
  Y3 Y 0.68964 0.75248 0.25500 1.00000
  Y4 Y 0.84433 0.00990 0.78221 1.00000
  Mg1 Mg 0.62885 0.50145 0.77339 1.00000
  Mg2 Mg 0.45047 0.09950 0.51401 1.00000
  Mg3 Mg 0.97894 0.54048 0.61194 1.00000
  Mg4 Mg 0.00171 0.56821 0.07888 1.00000
  Mg5 Mg 0.02289 0.11753 0.30625 1.00000
  Mg6 Mg 0.69044 0.22382 0.19903 1.00000
  H1 H 0.18681 0.75184 0.30978 1.00000
  H2 H 0.45702 0.03343 0.12565 1.00000
  H3 H 0.61623 0.80757 0.90823 1.00000
  H4 H 0.68458 0.02992 0.44930 1.00000
  H5 H 0.97219 0.24368 0.57143 1.00000
  H6 H 0.75200 0.68255 0.60977 1.00000
  H7 H 0.85166 0.51404 0.31332 1.00000
  H8 H 0.07487 0.11909 0.99433 1.00000
  H9 H 0.86071 0.40672 0.84980 1.00000
  H10 H 0.16515 0.50898 0.89248 1.00000
  H11 H 0.39973 0.48442 0.75568 1.00000
  H12 H 0.52345 0.35110 0.36547 1.00000
  H13 H 0.13295 0.39948 0.23991 1.00000
  H14 H 0.17627 0.65967 0.54818 1.00000
  H15 H 0.04746 0.78636 0.83069 1.00000
  H16 H 0.87381 0.79399 0.06138 1.00000
  H17 H 0.62498 0.19942 0.74657 1.00000
  H18 H 0.41609 0.63676 0.13328 1.00000
  H19 H 0.18383 0.81318 0.20548 1.00000
  H20 H 0.60633 0.44376 0.05912 1.00000
  H21 H 0.44004 0.81959 0.56147 1.00000
  H22 H 0.25406 0.12857 0.33128 1.00000
  H23 H 0.31408 0.10239 0.76206 1.00000
  H24 H 0.92725 0.88043 0.45319 1.00000

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