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Ba3OsN3

Alexandria ALEX

Alex-ID: agm077809200 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
Ba3OsN3
Alex-ID
agm077809200
元素数
3
位点数
14
空间群
P6_3/m (#176)
晶系
hexagonal
体积
469.86
ų
晶胞参数 a
10.9088
Å
晶胞参数 b
10.9088
Å
晶胞参数 c
4.5591
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3OsN3
Ba
6.00 · 42.9%
Os
2.00 · 14.3%
N
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1065
eV/atom
形成能
-0.5423
eV/atom
校正后总能量
-89.3028
eV
原始总能量
-89.3028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
13.7735
总磁矩
0.0073
μB

其他信息

原型 ID

AB3C3_119_spg176

分解产物

Ba3OsN3

计算时间

2025-01-09 19:19:24

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: agm077809200).

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 agm077809200
data_agm077809200
_cell_length_a     10.90885
_cell_length_b     10.90885
_cell_length_c     4.55914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       469.86296
_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 0.88839 0.56846 0.46645 1.00000
  Ba2 Ba 0.11161 0.43154 0.96645 1.00000
  Ba3 Ba 0.31993 0.88839 0.96645 1.00000
  Ba4 Ba 0.68007 0.11161 0.46645 1.00000
  Ba5 Ba 0.43154 0.31993 0.46645 1.00000
  Ba6 Ba 0.56846 0.68007 0.96645 1.00000
  Os1 Os 0.33333 0.66667 0.46654 1.00000
  Os2 Os 0.66667 0.33333 0.96654 1.00000
  N1 N 0.39883 0.53986 0.46659 1.00000
  N2 N 0.60117 0.46014 0.96659 1.00000
  N3 N 0.85897 0.39883 0.96659 1.00000
  N4 N 0.14103 0.60117 0.46659 1.00000
  N5 N 0.46014 0.85897 0.46659 1.00000
  N6 N 0.53986 0.14103 0.96659 1.00000
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