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NaZnBr3O5

Alexandria ALEX

Alex-ID: agm005507032 · 空间群: R3 (#146)

基础信息

化学式
NaZnBr3O5
Alex-ID
agm005507032
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
227.56
ų
晶胞参数 a
7.2805
Å
晶胞参数 b
7.2805
Å
晶胞参数 c
7.2805
Å
α 角
52.92
°
β 角
52.92
°
γ 角
52.92
°

组成

元素组成(原子分数)
组成信息
化学式
NaZnBr3O5
Na
1.00 · 10.0%
Zn
1.00 · 10.0%
Br
3.00 · 30.0%
O
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.6702
eV/atom
形成能
-0.2371
eV/atom
校正后总能量
-34.7776
eV
原始总能量
-31.2661
eV

电子结构

间接带隙
0.5781
eV
直接带隙
0.6482
eV
费米能级态密度
-0.3159
总磁矩
3.9356
μB

其他信息

原型 ID

ABC3D5_69_spg146

分解产物

NaBrO3 Br2O ZnO

计算时间

2023-03-20 12:03:41.121105

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: agm005507032).

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 agm005507032
data_agm005507032
_cell_length_a     7.28052
_cell_length_b     7.28052
_cell_length_c     7.28052
_cell_angle_alpha  52.91596
_cell_angle_beta   52.91596
_cell_angle_gamma  52.91596
_cell_volume       227.55884
_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 0.45593 0.45593 0.45593 1.00000
  Zn1 Zn 0.00024 0.00024 0.00024 1.00000
  Br1 Br 0.33352 0.61631 0.97972 1.00000
  Br2 Br 0.61631 0.97972 0.33352 1.00000
  Br3 Br 0.97972 0.33352 0.61631 1.00000
  O1 O 0.13285 0.92190 0.34015 1.00000
  O2 O 0.92190 0.34015 0.13285 1.00000
  O3 O 0.34015 0.13285 0.92190 1.00000
  O4 O 0.14881 0.14881 0.14881 1.00000
  O5 O 0.71147 0.71147 0.71147 1.00000
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