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Na5Br4O

Alexandria ALEX

Alex-ID: agm003658860 · 空间群: I4 (#79)

基础信息

化学式
Na5Br4O
Alex-ID
agm003658860
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
251.47
ų
晶胞参数 a
5.9930
Å
晶胞参数 b
7.1372
Å
晶胞参数 c
7.1372
Å
α 角
79.85
°
β 角
65.18
°
γ 角
65.18
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Br4O
Na
5.00 · 50.0%
Br
4.00 · 40.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1222
eV/atom
形成能
-1.4057
eV/atom
校正后总能量
-32.3016
eV
原始总能量
-31.5993
eV

电子结构

间接带隙
0.6354
eV
直接带隙
0.6996
eV
费米能级态密度
-0.4128
总磁矩
1.0417
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Na3BrO Na3O4 NaBr

计算时间

2022-04-26 08:24:11.869249

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: agm003658860).

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 agm003658860
data_agm003658860
_cell_length_a     5.99296
_cell_length_b     7.13717
_cell_length_c     7.13717
_cell_angle_alpha  79.84759
_cell_angle_beta   65.17540
_cell_angle_gamma  65.17540
_cell_volume       251.46636
_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 0.91712 0.35153 0.82118 1.00000
  Na2 Na 0.26864 0.82118 0.64847 1.00000
  Na3 Na 0.73830 0.17882 0.35153 1.00000
  Na4 Na 0.08982 0.64847 0.17882 1.00000
  Na5 Na 0.44398 1.00000 1.00000 1.00000
  Br1 Br 0.41026 0.39113 0.79939 1.00000
  Br2 Br 0.80139 0.79939 0.60887 1.00000
  Br3 Br 0.20965 0.20061 0.39113 1.00000
  Br4 Br 0.60078 0.60887 0.20061 1.00000
  O1 O 0.03037 0.00000 1.00000 1.00000
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