Ba6Sn2N

Alexandria ALEX

Alex-ID: agm003501262 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ba6Sn2N

Alex-ID

agm003501262

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

378.32

Å³

晶胞参数 a

4.1802

晶胞参数 b

10.8197

晶胞参数 c

9.9616

α 角

122.89

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6Sn2N

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1852

eV/atom

形成能

-0.4032

eV/atom

校正后总能量

-31.1232

原始总能量

-31.1232

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.2468

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1136_spg38

分解产物

Ba6Sn2N

计算时间

2022-03-10 09:25:33.574906

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: agm003501262).

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

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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 agm003501262
data_agm003501262
_cell_length_a     4.18023
_cell_length_b     10.81974
_cell_length_c     9.96159
_cell_angle_alpha  122.89306
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.32259
_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 0.50000 0.60425 0.00000 1.00000
  Ba2 Ba 0.50000 0.43349 0.41910 1.00000
  Ba3 Ba 0.50000 0.01440 0.58090 1.00000
  Ba4 Ba 0.00000 0.31129 1.00000 1.00000
  Ba5 Ba 0.00000 0.79630 0.79964 1.00000
  Ba6 Ba 0.00000 0.99666 0.20036 1.00000
  Sn1 Sn 0.00000 0.32553 0.64256 1.00000
  Sn2 Sn 0.00000 0.68298 0.35744 1.00000
  N1 N 0.50000 0.83512 0.00000 1.00000

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