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NaSr(BH4)2

Alexandria ALEX

Alex-ID: agm004882445 · 空间群: R-3m (#166)

基础信息

化学式
NaSr(BH4)2
Alex-ID
agm004882445
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
112.43
ų
晶胞参数 a
4.2950
Å
晶胞参数 b
4.2950
Å
晶胞参数 c
8.6059
Å
α 角
119.90
°
β 角
119.90
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaSr(BH4)2
Na
1.00 · 8.3%
Sr
1.00 · 8.3%
B
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0832
eV/atom
形成能
-0.3871
eV/atom
校正后总能量
-46.9263
eV
原始总能量
-46.9263
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
2.0506
总磁矩
0.3104
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

Sr(BH4)2 Sr(BH)12 NaBH4 SrH2

计算时间

2023-01-01 22:27:40.119065

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: agm004882445).

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 agm004882445
data_agm004882445
_cell_length_a     4.29503
_cell_length_b     4.29503
_cell_length_c     8.60594
_cell_angle_alpha  119.90000
_cell_angle_beta   119.90000
_cell_angle_gamma  59.99809
_cell_volume       112.42527
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  B1 B 0.49215 0.49215 0.23775 1.00000
  B2 B 0.50785 0.50785 0.76225 1.00000
  H1 H 0.85857 0.39118 0.82101 1.00000
  H2 H 0.60899 0.60899 0.17916 1.00000
  H3 H 0.61148 0.61148 0.41713 1.00000
  H4 H 0.38852 0.38852 0.58287 1.00000
  H5 H 0.39101 0.39101 0.82084 1.00000
  H6 H 0.39118 0.85857 0.82101 1.00000
  H7 H 0.60882 0.14143 0.17899 1.00000
  H8 H 0.14143 0.60882 0.17899 1.00000
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