In(BH4)3

Alexandria ALEX

Alex-ID: agm007308804 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

In(BH4)3

Alex-ID

agm007308804

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

662.66

Å³

晶胞参数 a

6.5976

晶胞参数 b

7.0321

晶胞参数 c

14.2829

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

In(BH4)3

4.00 · 6.3%

12.00 · 18.8%

48.00 · 75.0%

能量与稳定性

凸包上方能量

0.0483

eV/atom

形成能

-0.0809

eV/atom

校正后总能量

-251.8952

原始总能量

-251.8952

电子结构

间接带隙

3.8329

直接带隙

3.8657

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_403_spg33

分解产物

BH9 In(BH)6 In

计算时间

2024-08-14 01:07:59.795297

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: agm007308804).

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 agm007308804
data_agm007308804
_cell_length_a     6.59759
_cell_length_b     7.03214
_cell_length_c     14.28286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.65595
_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
  In1 In 0.36765 0.86027 0.60867 1.00000
  In2 In 0.63235 0.36027 0.39133 1.00000
  In3 In 0.13235 0.86027 0.10867 1.00000
  In4 In 0.86765 0.36027 0.89133 1.00000
  B1 B 0.97375 0.57611 0.03148 1.00000
  B2 B 0.01427 0.87868 0.26640 1.00000
  B3 B 0.02625 0.07611 0.96852 1.00000
  B4 B 0.52625 0.57611 0.53148 1.00000
  B5 B 0.47375 0.07611 0.46852 1.00000
  B6 B 0.48573 0.87868 0.76640 1.00000
  B7 B 0.98661 0.40915 0.40613 1.00000
  B8 B 0.01339 0.90915 0.59387 1.00000
  B9 B 0.48661 0.90915 0.09387 1.00000
  B10 B 0.51339 0.40915 0.90613 1.00000
  B11 B 0.51427 0.37868 0.23360 1.00000
  B12 B 0.98573 0.37868 0.73360 1.00000
  H1 H 0.62016 0.03407 0.42064 1.00000
  H2 H 0.37453 0.04429 0.11974 1.00000
  H3 H 0.37875 0.22593 0.45400 1.00000
  H4 H 0.01877 0.51110 0.79165 1.00000
  H5 H 0.84624 0.82901 0.28856 1.00000
  H6 H 0.62125 0.72593 0.54600 1.00000
  H7 H 0.40367 0.72875 0.73575 1.00000
  H8 H 0.87984 0.03407 0.92064 1.00000
  H9 H 0.90367 0.22875 0.76425 1.00000
  H10 H 0.08787 0.36973 0.33885 1.00000
  H11 H 0.15376 0.32901 0.71144 1.00000
  H12 H 0.65631 0.46004 0.55143 1.00000
  H13 H 0.53754 0.08982 0.54957 1.00000
  H14 H 0.62547 0.54429 0.88026 1.00000
  H15 H 0.63161 0.44420 0.17795 1.00000
  H16 H 0.34369 0.96004 0.44857 1.00000
  H17 H 0.13161 0.94420 0.32205 1.00000
  H18 H 0.15631 0.96004 0.94857 1.00000
  H19 H 0.41213 0.36973 0.83885 1.00000
  H20 H 0.58787 0.86973 0.16115 1.00000
  H21 H 0.87453 0.54429 0.38026 1.00000
  H22 H 0.34624 0.32901 0.21144 1.00000
  H23 H 0.48123 0.51110 0.29165 1.00000
  H24 H 0.36839 0.94420 0.82205 1.00000
  H25 H 0.59633 0.22875 0.26425 1.00000
  H26 H 0.44208 0.46311 0.97899 1.00000
  H27 H 0.05792 0.46311 0.47899 1.00000
  H28 H 0.86839 0.44420 0.67795 1.00000
  H29 H 0.84369 0.46004 0.05143 1.00000
  H30 H 0.46246 0.58982 0.45043 1.00000
  H31 H 0.87875 0.72593 0.04600 1.00000
  H32 H 0.96246 0.08982 0.04957 1.00000
  H33 H 0.03754 0.58982 0.95043 1.00000
  H34 H 0.51877 0.01110 0.70835 1.00000
  H35 H 0.91213 0.86973 0.66115 1.00000
  H36 H 0.65376 0.82901 0.78856 1.00000
  H37 H 0.55792 0.96311 0.02101 1.00000
  H38 H 0.37984 0.53407 0.57936 1.00000
  H39 H 0.09633 0.72875 0.23575 1.00000
  H40 H 0.12016 0.53407 0.07936 1.00000
  H41 H 0.40369 0.75395 0.06993 1.00000
  H42 H 0.90369 0.25395 0.43007 1.00000
  H43 H 0.98123 0.01110 0.20835 1.00000
  H44 H 0.09631 0.75395 0.56993 1.00000
  H45 H 0.12125 0.22593 0.95400 1.00000
  H46 H 0.12547 0.04429 0.61974 1.00000
  H47 H 0.59631 0.25395 0.93007 1.00000
  H48 H 0.94208 0.96311 0.52101 1.00000

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