Zn(BH4)2

Alexandria ALEX

Alex-ID: agm005961952 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Zn(BH4)2

Alex-ID

agm005961952

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

202.53

Å³

晶胞参数 a

7.0186

晶胞参数 b

6.4712

晶胞参数 c

6.4848

α 角

62.88

β 角

57.24

γ 角

57.16

组成

元素组成（原子分数）

组成信息

化学式

Zn(BH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-0.1414

eV/atom

校正后总能量

-84.2129

原始总能量

-84.2129

电子结构

间接带隙

5.8992

直接带隙

6.0694

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_956_spg72

分解产物

Zn(BH4)2

计算时间

2023-07-10 11:34:51.179501

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: agm005961952).

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 agm005961952
data_agm005961952
_cell_length_a     7.01861
_cell_length_b     6.47116
_cell_length_c     6.48481
_cell_angle_alpha  62.88304
_cell_angle_beta   57.23750
_cell_angle_gamma  57.15975
_cell_volume       202.52709
_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
  Zn1 Zn 0.00032 0.75000 0.25000 1.00000
  Zn2 Zn 0.99968 0.25000 0.75000 1.00000
  B1 B 0.88241 0.90726 0.90775 1.00000
  B2 B 0.30258 0.40726 0.40775 1.00000
  B3 B 0.69742 0.59274 0.59225 1.00000
  B4 B 0.11759 0.09274 0.09225 1.00000
  H1 H 0.49652 0.62806 0.62725 1.00000
  H2 H 0.96965 0.02017 0.30252 1.00000
  H3 H 0.75006 0.05164 0.05030 1.00000
  H4 H 0.29210 0.19643 0.48197 1.00000
  H5 H 0.24994 0.94836 0.94970 1.00000
  H6 H 0.97050 0.30357 0.01803 1.00000
  H7 H 0.70790 0.80357 0.51803 1.00000
  H8 H 0.14800 0.55164 0.55030 1.00000
  H9 H 0.02950 0.69643 0.98197 1.00000
  H10 H 0.75183 0.87194 0.87275 1.00000
  H11 H 0.70767 0.52017 0.80252 1.00000
  H12 H 0.29233 0.47983 0.19748 1.00000
  H13 H 0.24817 0.12806 0.12725 1.00000
  H14 H 0.85200 0.44836 0.44970 1.00000
  H15 H 0.50348 0.37194 0.37275 1.00000
  H16 H 0.03035 0.97983 0.69748 1.00000

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