Ba(BH4)3

Alexandria ALEX

Alex-ID: agm005860331 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

Ba(BH4)3

Alex-ID

agm005860331

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

340.81

Å³

晶胞参数 a

7.8183

晶胞参数 b

7.8183

晶胞参数 c

7.8629

α 角

60.19

β 角

60.19

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ba(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

0.1771

eV/atom

形成能

-0.2026

eV/atom

校正后总能量

-128.1463

原始总能量

-128.1463

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9909

总磁矩

2.0102

μB

其他信息

原型 ID

AB3C12_60_spg161

分解产物

BH9 Ba(BH4)2 Ba(BH)12

计算时间

2023-07-09 20:27:33.877361

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: agm005860331).

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 agm005860331
data_agm005860331
_cell_length_a     7.81825
_cell_length_b     7.81825
_cell_length_c     7.86295
_cell_angle_alpha  60.18785
_cell_angle_beta   60.18784
_cell_angle_gamma  59.99999
_cell_volume       340.81361
_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
  Ba1 Ba 0.06527 0.06527 0.80418 1.00000
  Ba2 Ba 0.56527 0.56527 0.30418 1.00000
  B1 B 0.65113 0.35245 0.00503 1.00000
  B2 B 0.15113 0.49138 0.50503 1.00000
  B3 B 0.85245 0.15113 0.50503 1.00000
  B4 B 0.35245 0.99138 0.00503 1.00000
  B5 B 0.99138 0.65113 0.00503 1.00000
  B6 B 0.49138 0.85245 0.50503 1.00000
  H1 H 0.23235 0.16947 0.96208 1.00000
  H2 H 0.25831 0.36460 0.61796 1.00000
  H3 H 0.97144 0.97290 0.57141 1.00000
  H4 H 0.72959 0.48456 0.84627 1.00000
  H5 H 0.22959 0.43957 0.34627 1.00000
  H6 H 0.47144 0.98425 0.07141 1.00000
  H7 H 0.75831 0.25913 0.11796 1.00000
  H8 H 0.97290 0.48425 0.57141 1.00000
  H9 H 0.73235 0.13610 0.46208 1.00000
  H10 H 0.75913 0.25831 0.61796 1.00000
  H11 H 0.98456 0.22959 0.34627 1.00000
  H12 H 0.13610 0.66947 0.46208 1.00000
  H13 H 0.98425 0.47290 0.07141 1.00000
  H14 H 0.63610 0.23235 0.96208 1.00000
  H15 H 0.48456 0.93957 0.84627 1.00000
  H16 H 0.25913 0.86460 0.11796 1.00000
  H17 H 0.86460 0.75831 0.11796 1.00000
  H18 H 0.47290 0.47144 0.07141 1.00000
  H19 H 0.66947 0.73235 0.46208 1.00000
  H20 H 0.93957 0.72959 0.84627 1.00000
  H21 H 0.43957 0.98456 0.34627 1.00000
  H22 H 0.16947 0.63610 0.96208 1.00000
  H23 H 0.36460 0.75913 0.61796 1.00000
  H24 H 0.48425 0.97144 0.57141 1.00000

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