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BaNb2O

Alexandria ALEX

Alex-ID: agm002873449 · 空间群: Fd-3m (#227)

基础信息

化学式
BaNb2O
Alex-ID
agm002873449
元素数
3
位点数
8
空间群
Fd-3m (#227)
晶系
cubic
体积
203.50
ų
晶胞参数 a
6.6029
Å
晶胞参数 b
6.6029
Å
晶胞参数 c
6.6020
Å
α 角
60.00
°
β 角
60.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaNb2O
Nb
4.00 · 50.0%
Ba
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9145
eV/atom
形成能
-0.4975
eV/atom
校正后总能量
-58.0212
eV
原始总能量
-56.6166
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
10.4693
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_49_spg227

分解产物

Nb BaO

计算时间

2016-12-30 17:01:22

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: agm002873449).

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 agm002873449
data_agm002873449
_cell_length_a     6.60290
_cell_length_b     6.60290
_cell_length_c     6.60199
_cell_angle_alpha  59.99545
_cell_angle_beta   59.99545
_cell_angle_gamma  90.00000
_cell_volume       203.50262
_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
  Nb1 Nb 0.37563 0.12500 0.25000 1.00000
  Nb2 Nb 0.37437 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.62437 0.75000 1.00000
  Nb4 Nb 0.87500 0.62563 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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