BaSi2(NO)2

Alexandria ALEX

Alex-ID: agm010760185 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

BaSi2(NO)2

Alex-ID

agm010760185

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

199.01

Å³

晶胞参数 a

5.5723

晶胞参数 b

4.8705

晶胞参数 c

7.5126

α 角

90.00

β 角

102.56

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaSi2(NO)2

2.00 · 14.3%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3588

eV/atom

校正后总能量

-110.2032

原始总能量

-107.3940

电子结构

间接带隙

4.1884

直接带隙

4.2310

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2_452_spg36

分解产物

BaSi2(NO)2

计算时间

2025-03-29 17:16:48

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: agm010760185).

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 agm010760185
data_agm010760185
_cell_length_a     5.57233
_cell_length_b     4.87046
_cell_length_c     7.51257
_cell_angle_alpha  90.00000
_cell_angle_beta   102.55643
_cell_angle_gamma  90.00000
_cell_volume       199.01338
_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 0.71758 0.00630 0.43412 1.00000
  Ba2 Ba 0.28242 0.50630 0.56588 1.00000
  Si1 Si 0.12683 0.06496 0.10088 1.00000
  Si2 Si 0.57222 0.05887 0.90809 1.00000
  Si3 Si 0.87317 0.56496 0.89912 1.00000
  Si4 Si 0.42778 0.55887 0.09191 1.00000
  N1 N 0.13504 0.40935 0.03312 1.00000
  N2 N 0.86496 0.90935 0.96688 1.00000
  N3 N 0.60646 0.41301 0.94982 1.00000
  N4 N 0.39354 0.91301 0.05018 1.00000
  O1 O 0.85843 0.53271 0.68061 1.00000
  O2 O 0.55276 0.50654 0.30552 1.00000
  O3 O 0.44724 0.00654 0.69448 1.00000
  O4 O 0.14157 0.03271 0.31939 1.00000

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