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Sr(BH4)2

Alexandria ALEX

Alex-ID: agm106716723 · 空间群: P1 (#1)

基础信息

化学式
Sr(BH4)2
Alex-ID
agm106716723
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
106.26
ų
晶胞参数 a
4.6072
Å
晶胞参数 b
4.2729
Å
晶胞参数 c
5.9387
Å
α 角
114.60
°
β 角
91.30
°
γ 角
90.24
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(BH4)2
Sr
1.00 · 9.1%
B
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4662
eV/atom
校正后总能量
-46.0905
eV
原始总能量
-46.0905
eV

电子结构

间接带隙
4.7545
eV
直接带隙
4.9361
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_2490_spg1

分解产物

Sr(BH4)2

计算时间

2025-05-27 21:43:50

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: agm106716723).

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 agm106716723
data_agm106716723
_cell_length_a     4.60724
_cell_length_b     4.27295
_cell_length_c     5.93872
_cell_angle_alpha  114.60020
_cell_angle_beta   91.29611
_cell_angle_gamma  90.24021
_cell_volume       106.26193
_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
  Sr1 Sr 0.88642 0.94924 0.97291 1.00000
  B1 B 0.38824 0.46098 0.99899 1.00000
  B2 B 0.88439 0.29741 0.50391 1.00000
  H1 H 0.38364 0.61833 0.86692 1.00000
  H2 H 0.60615 0.53761 0.13536 1.00000
  H3 H 0.38339 0.15384 0.85741 1.00000
  H4 H 0.18042 0.53636 0.13710 1.00000
  H5 H 0.87647 0.29534 0.71019 1.00000
  H6 H 0.65931 0.16054 0.39198 1.00000
  H7 H 0.89857 0.59406 0.52199 1.00000
  H8 H 0.10300 0.14629 0.40325 1.00000
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