Ba7SiN6

Alexandria ALEX

Alex-ID: agm006229565 · 空间群: Pbcn (#60)

Alexandria Database API

基础信息

化学式

Ba7SiN6

Alex-ID

agm006229565

元素数

位点数

空间群

Pbcn (#60)

晶系

orthorhombic

体积

1,261.38

Å³

晶胞参数 a

12.5041

晶胞参数 b

7.0106

晶胞参数 c

14.3893

α 角

90.00

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

Ba7SiN6

28.00 · 50.0%

4.00 · 7.1%

24.00 · 42.9%

能量与稳定性

凸包上方能量

0.0697

eV/atom

形成能

-0.7175

eV/atom

校正后总能量

-306.5662

原始总能量

-306.5662

电子结构

间接带隙

0.8562

直接带隙

0.8562

费米能级态密度

-0.3904

总磁矩

-0.0001

μB

其他信息

原型 ID

AB6C7_49_spg60

分解产物

BaSiN2 Ba2N BaN2

计算时间

2024-10-31 13:35:00

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: agm006229565).

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 agm006229565
data_agm006229565
_cell_length_a     12.50409
_cell_length_b     7.01061
_cell_length_c     14.38926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1261.38154
_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 0.03868 0.74415 0.98316 1.00000
  Ba2 Ba 0.46132 0.75585 0.48316 1.00000
  Ba3 Ba 0.53868 0.75585 0.01684 1.00000
  Ba4 Ba 0.96132 0.74415 0.51684 1.00000
  Ba5 Ba 0.96132 0.25585 0.01684 1.00000
  Ba6 Ba 0.53868 0.24415 0.51684 1.00000
  Ba7 Ba 0.46132 0.24415 0.98316 1.00000
  Ba8 Ba 0.03868 0.25585 0.48316 1.00000
  Ba9 Ba 0.21748 0.85587 0.62575 1.00000
  Ba10 Ba 0.28252 0.64413 0.12575 1.00000
  Ba11 Ba 0.71748 0.64413 0.37425 1.00000
  Ba12 Ba 0.78252 0.85587 0.87425 1.00000
  Ba13 Ba 0.78252 0.14413 0.37425 1.00000
  Ba14 Ba 0.71748 0.35587 0.87425 1.00000
  Ba15 Ba 0.28252 0.35587 0.62575 1.00000
  Ba16 Ba 0.21748 0.14413 0.12575 1.00000
  Ba17 Ba 0.28944 0.60413 0.86723 1.00000
  Ba18 Ba 0.21056 0.89587 0.36723 1.00000
  Ba19 Ba 0.78944 0.89587 0.13277 1.00000
  Ba20 Ba 0.71056 0.60413 0.63277 1.00000
  Ba21 Ba 0.71056 0.39587 0.13277 1.00000
  Ba22 Ba 0.78944 0.10413 0.63277 1.00000
  Ba23 Ba 0.21056 0.10413 0.86723 1.00000
  Ba24 Ba 0.28944 0.39587 0.36723 1.00000
  Ba25 Ba 0.00000 0.43174 0.75000 1.00000
  Ba26 Ba 0.50000 0.06826 0.25000 1.00000
  Ba27 Ba 0.00000 0.56826 0.25000 1.00000
  Ba28 Ba 0.50000 0.93174 0.75000 1.00000
  Si1 Si 0.00000 0.91363 0.75000 1.00000
  Si2 Si 0.50000 0.58637 0.25000 1.00000
  Si3 Si 0.00000 0.08637 0.25000 1.00000
  Si4 Si 0.50000 0.41363 0.75000 1.00000
  N1 N 0.11128 0.76285 0.78706 1.00000
  N2 N 0.38872 0.73715 0.28706 1.00000
  N3 N 0.61128 0.73715 0.21294 1.00000
  N4 N 0.88872 0.76285 0.71294 1.00000
  N5 N 0.88872 0.23715 0.21294 1.00000
  N6 N 0.61128 0.26285 0.71294 1.00000
  N7 N 0.38872 0.26285 0.78706 1.00000
  N8 N 0.11128 0.23715 0.28706 1.00000
  N9 N 0.16269 0.60929 0.49554 1.00000
  N10 N 0.33731 0.89071 0.99554 1.00000
  N11 N 0.66269 0.89071 0.50446 1.00000
  N12 N 0.83731 0.60929 0.00446 1.00000
  N13 N 0.83731 0.39071 0.50446 1.00000
  N14 N 0.66269 0.10929 0.00446 1.00000
  N15 N 0.33731 0.10929 0.49554 1.00000
  N16 N 0.16269 0.39071 0.99554 1.00000
  N17 N 0.46212 0.56150 0.65193 1.00000
  N18 N 0.03788 0.93850 0.15193 1.00000
  N19 N 0.96212 0.93850 0.34807 1.00000
  N20 N 0.53788 0.56150 0.84807 1.00000
  N21 N 0.53788 0.43850 0.34807 1.00000
  N22 N 0.96212 0.06150 0.84807 1.00000
  N23 N 0.03788 0.06150 0.65193 1.00000
  N24 N 0.46212 0.43850 0.15193 1.00000

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