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Na2BO4

Alexandria ALEX

Alex-ID: agm096318488 · 空间群: C2/m (#12)

基础信息

化学式
Na2BO4
Alex-ID
agm096318488
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
99.19
ų
晶胞参数 a
3.7046
Å
晶胞参数 b
3.7043
Å
晶胞参数 c
8.7852
Å
α 角
94.45
°
β 角
73.53
°
γ 角
120.59
°

组成

元素组成(原子分数)
组成信息
化学式
Na2BO4
Na
2.00 · 28.6%
B
1.00 · 14.3%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0917
eV/atom
形成能
-1.9482
eV/atom
校正后总能量
-42.7856
eV
原始总能量
-39.9764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
1.6597
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C4_438_spg2

分解产物

NaBO2 Na4B2O5 NaO4

计算时间

2025-04-11 23:19:42

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: agm096318488).

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 agm096318488
data_agm096318488
_cell_length_a     3.70457
_cell_length_b     3.70432
_cell_length_c     8.78521
_cell_angle_alpha  94.44548
_cell_angle_beta   73.52791
_cell_angle_gamma  120.59450
_cell_volume       99.19030
_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 0.93495 0.19160 0.22937 1.00000
  Na2 Na 0.06487 0.66552 0.62778 1.00000
  B1 B 0.50017 0.92848 0.92856 1.00000
  O1 O 0.45476 0.52255 0.37942 1.00000
  O2 O 0.61365 0.96829 0.77769 1.00000
  O3 O 0.38666 0.88867 0.07945 1.00000
  O4 O 0.54494 0.33489 0.47773 1.00000
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