导航

HEAS Data Platform · 材料科学计算数据库

LiB4(H4Au)3

Alexandria ALEX

Alex-ID: agm091540180 · 空间群: P1 (#1)

基础信息

化学式
LiB4(H4Au)3
Alex-ID
agm091540180
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
241.58
ų
晶胞参数 a
5.5181
Å
晶胞参数 b
9.6732
Å
晶胞参数 c
7.4268
Å
α 角
135.03
°
β 角
96.33
°
γ 角
105.74
°

组成

元素组成(原子分数)
组成信息
化学式
LiB4(H4Au)3
Li
1.00 · 5.0%
B
4.00 · 20.0%
H
12.00 · 60.0%
Au
3.00 · 15.0%

能量与稳定性

凸包上方能量
0.1905
eV/atom
形成能
-0.0316
eV/atom
校正后总能量
-77.9638
eV
原始总能量
-77.9638
eV

电子结构

间接带隙
1.9392
eV
直接带隙
2.2375
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_521_spg1

分解产物

BH9 LiBH4 Li(BH)6 Au

计算时间

2025-06-14 10:22:47

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: agm091540180).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm091540180
data_agm091540180
_cell_length_a     5.51807
_cell_length_b     9.67319
_cell_length_c     7.42681
_cell_angle_alpha  135.03400
_cell_angle_beta   96.32892
_cell_angle_gamma  105.73851
_cell_volume       241.58008
_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
  Li1 Li 0.36834 0.07413 0.40060 1.00000
  B1 B 0.63003 0.76050 0.76517 1.00000
  B2 B 0.12379 0.68188 0.12712 1.00000
  B3 B 0.29492 0.12204 0.14178 1.00000
  B4 B 0.95912 0.95669 0.90050 1.00000
  H1 H 0.10865 0.54211 0.89024 1.00000
  H2 H 0.83362 0.73519 0.68613 1.00000
  H3 H 0.40815 0.01300 0.09025 1.00000
  H4 H 0.75264 0.98254 0.96893 1.00000
  H5 H 0.32652 0.26816 0.38644 1.00000
  H6 H 0.60847 0.70918 0.87180 1.00000
  H7 H 0.04730 0.61275 0.22325 1.00000
  H8 H 0.45899 0.24609 0.13993 1.00000
  H9 H 0.03540 0.80360 0.17581 1.00000
  H10 H 0.32401 0.30785 0.80789 1.00000
  H11 H 0.90752 0.05422 0.58639 1.00000
  H12 H 0.43088 0.67949 0.57520 1.00000
  Au1 Au 0.67445 0.45428 0.99475 1.00000
  Au2 Au 0.54870 0.86263 0.42954 1.00000
  Au3 Au 0.15851 0.13365 0.83827 1.00000
获取直接链接