Bi(BH4)3

Alexandria ALEX

Alex-ID: agm006403376 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Bi(BH4)3

Alex-ID

agm006403376

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

343.80

Å³

晶胞参数 a

7.0885

晶胞参数 b

7.4857

晶胞参数 c

7.4827

α 角

59.98

β 角

89.99

γ 角

90.06

组成

元素组成（原子分数）

组成信息

化学式

Bi(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

0.0870

eV/atom

形成能

-0.0335

eV/atom

校正后总能量

-126.6536

原始总能量

-126.6536

电子结构

间接带隙

3.8633

直接带隙

3.8633

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_952_spg147

分解产物

B2H5 BH9 BiH2

计算时间

2025-05-28 15:27:45

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: agm006403376).

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 agm006403376
data_agm006403376
_cell_length_a     7.08848
_cell_length_b     7.48571
_cell_length_c     7.48268
_cell_angle_alpha  59.98344
_cell_angle_beta   89.99127
_cell_angle_gamma  90.05688
_cell_volume       343.79646
_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
  Bi1 Bi 0.37331 0.66665 0.66674 1.00000
  Bi2 Bi 0.62665 0.33332 0.33330 1.00000
  B1 B 0.75292 0.64469 0.01332 1.00000
  B2 B 0.75267 0.34181 0.64451 1.00000
  B3 B 0.75283 0.01395 0.34159 1.00000
  B4 B 0.24723 0.98615 0.65835 1.00000
  B5 B 0.24733 0.65819 0.35547 1.00000
  B6 B 0.24707 0.35525 0.98671 1.00000
  H1 H 0.86066 0.49430 0.12293 1.00000
  H2 H 0.34216 0.40113 0.09436 1.00000
  H3 H 0.65722 0.70404 0.11097 1.00000
  H4 H 0.87234 0.77374 0.91933 1.00000
  H5 H 0.34265 0.09386 0.50497 1.00000
  H6 H 0.87180 0.30696 0.77361 1.00000
  H7 H 0.65714 0.18452 0.70398 1.00000
  H8 H 0.86063 0.38310 0.49397 1.00000
  H9 H 0.65746 0.11161 0.18432 1.00000
  H10 H 0.87209 0.91990 0.30678 1.00000
  H11 H 0.13935 0.87659 0.61735 1.00000
  H12 H 0.65727 0.49494 0.59885 1.00000
  H13 H 0.34262 0.50494 0.40133 1.00000
  H14 H 0.86065 0.12339 0.38273 1.00000
  H15 H 0.12793 0.08019 0.69312 1.00000
  H16 H 0.34268 0.88856 0.81556 1.00000
  H17 H 0.13929 0.61713 0.50596 1.00000
  H18 H 0.34294 0.81542 0.29597 1.00000
  H19 H 0.12821 0.69291 0.22640 1.00000
  H20 H 0.65734 0.90614 0.49489 1.00000
  H21 H 0.34282 0.29585 0.88915 1.00000
  H22 H 0.12765 0.22626 0.08083 1.00000
  H23 H 0.65779 0.59891 0.90562 1.00000
  H24 H 0.13931 0.50555 0.87701 1.00000

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