NaAlBH3O5

Alexandria ALEX

Alex-ID: agm006333909 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

NaAlBH3O5

Alex-ID

agm006333909

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

285.85

Å³

晶胞参数 a

4.9524

晶胞参数 b

4.9524

晶胞参数 c

13.4507

α 角

89.79

β 角

89.79

γ 角

119.94

组成

元素组成（原子分数）

组成信息

化学式

NaAlBH3O5

2.00 · 9.1%

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-2.3073

eV/atom

校正后总能量

-143.2641

原始总能量

-136.2412

电子结构

间接带隙

4.4397

直接带隙

4.7028

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E5_3_spg9

分解产物

AlHO2 Na3AlB4O9 NaAlO2 H2O

计算时间

2024-04-07 05:24:26

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: agm006333909).

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 agm006333909
data_agm006333909
_cell_length_a     4.95239
_cell_length_b     4.95239
_cell_length_c     13.45070
_cell_angle_alpha  89.78674
_cell_angle_beta   89.78674
_cell_angle_gamma  119.94449
_cell_volume       285.84798
_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 0.98852 0.99371 0.85340 1.00000
  Na2 Na 0.99371 0.98852 0.35340 1.00000
  Al1 Al 0.32406 0.65809 0.72214 1.00000
  Al2 Al 0.65809 0.32406 0.22214 1.00000
  B1 B 0.65340 0.32399 0.76663 1.00000
  B2 B 0.32399 0.65340 0.26663 1.00000
  H1 H 0.53551 0.75965 0.56163 1.00000
  H2 H 0.75965 0.53551 0.06163 1.00000
  H3 H 0.90134 0.13296 0.05192 1.00000
  H4 H 0.22379 0.13195 0.05162 1.00000
  H5 H 0.13296 0.90134 0.55192 1.00000
  H6 H 0.13195 0.22379 0.55162 1.00000
  O1 O 0.00795 0.02405 0.02518 1.00000
  O2 O 0.02405 0.00795 0.52518 1.00000
  O3 O 0.32359 0.65156 0.58963 1.00000
  O4 O 0.65156 0.32359 0.08963 1.00000
  O5 O 0.60003 0.57136 0.77232 1.00000
  O6 O 0.95369 0.37622 0.76547 1.00000
  O7 O 0.40569 0.02329 0.76818 1.00000
  O8 O 0.57136 0.60003 0.27232 1.00000
  O9 O 0.37622 0.95369 0.26547 1.00000
  O10 O 0.02329 0.40569 0.26818 1.00000

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