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BaN6O

Alexandria ALEX

Alex-ID: agm005259405 · 空间群: Cc (#9)

基础信息

化学式
BaN6O
Alex-ID
agm005259405
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
269.87
ų
晶胞参数 a
7.5664
Å
晶胞参数 b
7.5664
Å
晶胞参数 c
6.3663
Å
α 角
79.51
°
β 角
79.51
°
γ 角
126.05
°

组成

元素组成(原子分数)
组成信息
化学式
BaN6O
Ba
2.00 · 12.5%
N
12.00 · 75.0%
O
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4585
eV/atom
形成能
-0.2695
eV/atom
校正后总能量
-113.5032
eV
原始总能量
-112.0986
eV

电子结构

间接带隙
0.4754
eV
直接带隙
0.4953
eV
费米能级态密度
-0.3553
总磁矩
4.1211
μB

其他信息

原型 ID

ABC6_549_spg9

分解产物

BaNO N2

计算时间

2023-05-07 10:38:25.941633

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: agm005259405).

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 agm005259405
data_agm005259405
_cell_length_a     7.56636
_cell_length_b     7.56636
_cell_length_c     6.36627
_cell_angle_alpha  79.50958
_cell_angle_beta   79.50958
_cell_angle_gamma  126.05440
_cell_volume       269.87438
_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 0.70850 0.44184 0.20964 1.00000
  Ba2 Ba 0.44184 0.70850 0.70964 1.00000
  N1 N 0.82999 0.29338 0.72602 1.00000
  N2 N 0.29338 0.82999 0.22602 1.00000
  N3 N 0.93886 0.38519 0.83886 1.00000
  N4 N 0.38519 0.93886 0.33886 1.00000
  N5 N 0.20101 0.72037 0.11365 1.00000
  N6 N 0.72037 0.20101 0.61365 1.00000
  N7 N 0.03191 0.09067 0.15467 1.00000
  N8 N 0.09067 0.03191 0.65467 1.00000
  N9 N 0.82382 0.94734 0.25416 1.00000
  N10 N 0.94734 0.82382 0.75416 1.00000
  N11 N 0.23485 0.23635 0.55561 1.00000
  N12 N 0.23635 0.23485 0.05561 1.00000
  O1 O 0.75059 0.65015 0.52908 1.00000
  O2 O 0.65015 0.75059 0.02908 1.00000
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