Ba2Ti6N2O11

Alexandria ALEX

Alex-ID: agm005255950 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba2Ti6N2O11

Alex-ID

agm005255950

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

276.51

Å³

晶胞参数 a

7.9383

晶胞参数 b

7.9383

晶胞参数 c

9.2028

α 角

81.82

β 角

81.82

γ 角

28.82

组成

元素组成（原子分数）

组成信息

化学式

Ba2Ti6N2O11

2.00 · 9.5%

6.00 · 28.6%

2.00 · 9.5%

11.00 · 52.4%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-3.1969

eV/atom

校正后总能量

-188.7947

原始总能量

-181.0695

电子结构

间接带隙

1.8433

直接带隙

1.8433

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C6D11_0_spg12

分解产物

Ba4Ti13O30 BaTi2O5 Ti5N6 N2

计算时间

2023-05-08 17:01:45.878419

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: agm005255950).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005255950
data_agm005255950
_cell_length_a     7.93834
_cell_length_b     7.93834
_cell_length_c     9.20283
_cell_angle_alpha  81.82104
_cell_angle_beta   81.82104
_cell_angle_gamma  28.81703
_cell_volume       276.50557
_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 0.54252 0.54252 0.23172 1.00000
  Ba2 Ba 0.44398 0.44398 0.77133 1.00000
  Ti1 Ti 0.11154 0.11154 0.90815 1.00000
  Ti2 Ti 0.16674 0.16674 0.56213 1.00000
  Ti3 Ti 0.23468 0.23468 0.23018 1.00000
  Ti4 Ti 0.75244 0.75244 0.75480 1.00000
  Ti5 Ti 0.82347 0.82347 0.43411 1.00000
  Ti6 Ti 0.86511 0.86511 0.09576 1.00000
  N1 N 0.69905 0.69905 0.57520 1.00000
  N2 N 0.75687 0.75687 0.23575 1.00000
  O1 O 0.06904 0.06904 0.70649 1.00000
  O2 O 0.12672 0.12672 0.38157 1.00000
  O3 O 0.16168 0.16168 0.08681 1.00000
  O4 O 0.63182 0.63182 0.88822 1.00000
  O5 O 0.23668 0.23668 0.76340 1.00000
  O6 O 0.29588 0.29588 0.42643 1.00000
  O7 O 0.36041 0.36041 0.10797 1.00000
  O8 O 0.83244 0.83244 0.90807 1.00000
  O9 O 0.86597 0.86597 0.61630 1.00000
  O10 O 0.92359 0.92359 0.29535 1.00000
  O11 O 0.99831 0.99831 0.00020 1.00000

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