Y(BH4)3

Alexandria ALEX

Alex-ID: agm006403138 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

Y(BH4)3

Alex-ID

agm006403138

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

278.44

Å³

晶胞参数 a

7.5993

晶胞参数 b

7.5993

晶胞参数 c

5.5675

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Y(BH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-0.3279

eV/atom

校正后总能量

-141.2362

原始总能量

-141.2362

电子结构

间接带隙

4.3950

直接带隙

4.4522

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_149_spg176

分解产物

Y(BH4)3

计算时间

2024-09-13 16:36:29.646348

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: agm006403138).

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 agm006403138
data_agm006403138
_cell_length_a     7.59927
_cell_length_b     7.59927
_cell_length_c     5.56750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.44183
_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 0.66667 0.33333 0.25000 1.00000
  Y2 Y 0.33333 0.66667 0.75000 1.00000
  B1 B 0.93628 0.36067 0.75000 1.00000
  B2 B 0.63933 0.57561 0.75000 1.00000
  B3 B 0.42439 0.06372 0.75000 1.00000
  B4 B 0.57561 0.93628 0.25000 1.00000
  B5 B 0.36067 0.42439 0.25000 1.00000
  B6 B 0.06372 0.63933 0.25000 1.00000
  H1 H 0.07586 0.32212 0.75000 1.00000
  H2 H 0.00455 0.45720 0.25000 1.00000
  H3 H 0.83242 0.28091 0.57160 1.00000
  H4 H 0.83242 0.28091 0.92840 1.00000
  H5 H 0.45265 0.99545 0.25000 1.00000
  H6 H 0.71909 0.55151 0.92840 1.00000
  H7 H 0.71909 0.55151 0.57160 1.00000
  H8 H 0.67788 0.75374 0.75000 1.00000
  H9 H 0.44849 0.16758 0.57160 1.00000
  H10 H 0.44849 0.16758 0.92840 1.00000
  H11 H 0.75374 0.07586 0.25000 1.00000
  H12 H 0.45720 0.45265 0.75000 1.00000
  H13 H 0.54280 0.54735 0.25000 1.00000
  H14 H 0.24626 0.92414 0.75000 1.00000
  H15 H 0.55151 0.83242 0.07160 1.00000
  H16 H 0.55151 0.83242 0.42840 1.00000
  H17 H 0.32212 0.24626 0.25000 1.00000
  H18 H 0.28091 0.44849 0.42840 1.00000
  H19 H 0.28091 0.44849 0.07160 1.00000
  H20 H 0.54735 0.00455 0.75000 1.00000
  H21 H 0.16758 0.71909 0.42840 1.00000
  H22 H 0.16758 0.71909 0.07160 1.00000
  H23 H 0.99545 0.54280 0.75000 1.00000
  H24 H 0.92414 0.67788 0.25000 1.00000

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