导航

HEAS Data Platform · 材料科学计算数据库

BaNa3O8

Alexandria ALEX

Alex-ID: agm005969736 · 空间群: I4/mmm (#139)

基础信息

化学式
BaNa3O8
Alex-ID
agm005969736
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
179.97
ų
晶胞参数 a
6.2665
Å
晶胞参数 b
6.2693
Å
晶胞参数 c
6.2728
Å
α 角
62.35
°
β 角
85.85
°
γ 角
117.62
°

组成

元素组成(原子分数)
组成信息
化学式
BaNa3O8
Ba
1.00 · 8.3%
Na
3.00 · 25.0%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5018
eV/atom
校正后总能量
-63.5669
eV
原始总能量
-57.9486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
5.6504
总磁矩
3.0079
μB

其他信息

原型 ID

AB3C8_192_spg139

分解产物

Na2O3 BaNaO4 NaO4

计算时间

2023-09-14 08:47:49

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: agm005969736).

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 agm005969736
data_agm005969736
_cell_length_a     6.26653
_cell_length_b     6.26931
_cell_length_c     6.27275
_cell_angle_alpha  62.34668
_cell_angle_beta   85.85157
_cell_angle_gamma  117.61890
_cell_volume       179.96855
_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
  Ba1 Ba 0.00006 1.00000 0.99993 1.00000
  Na1 Na 0.75007 0.50006 0.74997 1.00000
  Na2 Na 0.25001 0.49994 0.25003 1.00000
  Na3 Na 0.50012 1.00000 0.49997 1.00000
  O1 O 0.08896 1.00000 0.42708 1.00000
  O2 O 0.42712 0.51626 0.57281 1.00000
  O3 O 0.91086 0.48374 0.08907 1.00000
  O4 O 0.57281 1.00000 0.91095 1.00000
  O5 O 0.91010 0.00000 0.57294 1.00000
  O6 O 0.57303 0.48316 0.42715 1.00000
  O7 O 0.08987 0.51684 0.91032 1.00000
  O8 O 0.42716 0.00000 0.08991 1.00000
获取直接链接