LiSm(BH4)4

Alexandria ALEX

Alex-ID: agm006755311 · 空间群: P-42m (#111)

Alexandria Database API

基础信息

化学式

LiSm(BH4)4

Alex-ID

agm006755311

元素数

位点数

空间群

P-42m (#111)

晶系

tetragonal

体积

219.82

Å³

晶胞参数 a

6.2824

晶胞参数 b

6.2824

晶胞参数 c

5.5696

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

LiSm(BH4)4

1.00 · 4.5%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0160

eV/atom

形成能

-0.3944

eV/atom

校正后总能量

-93.8589

原始总能量

-93.8589

电子结构

间接带隙

5.4959

直接带隙

5.6228

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D16_8_spg111

分解产物

Sm(BH4)3 LiBH4

计算时间

2024-04-21 23:03:39.357267

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: agm006755311).

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 agm006755311
data_agm006755311
_cell_length_a     6.28241
_cell_length_b     6.28241
_cell_length_c     5.56956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.82303
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  B1 B 0.75217 0.75217 0.28458 1.00000
  B2 B 0.24783 0.24783 0.28458 1.00000
  B3 B 0.75217 0.24783 0.71542 1.00000
  B4 B 0.24783 0.75217 0.71542 1.00000
  H1 H 0.76686 0.76686 0.50675 1.00000
  H2 H 0.23314 0.23314 0.50675 1.00000
  H3 H 0.76686 0.23314 0.49325 1.00000
  H4 H 0.23314 0.76686 0.49325 1.00000
  H5 H 0.87154 0.87154 0.18094 1.00000
  H6 H 0.12846 0.12846 0.18094 1.00000
  H7 H 0.87154 0.12846 0.81906 1.00000
  H8 H 0.12846 0.87154 0.81906 1.00000
  H9 H 0.79131 0.56441 0.23409 1.00000
  H10 H 0.20869 0.43559 0.23409 1.00000
  H11 H 0.79131 0.43559 0.76591 1.00000
  H12 H 0.20869 0.56441 0.76591 1.00000
  H13 H 0.56441 0.20869 0.76591 1.00000
  H14 H 0.43559 0.79131 0.76591 1.00000
  H15 H 0.43559 0.20869 0.23409 1.00000
  H16 H 0.56441 0.79131 0.23409 1.00000

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