GaSb2N3

Alexandria ALEX

Alex-ID: agm005248434 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

GaSb2N3

Alex-ID

agm005248434

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

415.08

Å³

晶胞参数 a

5.8046

晶胞参数 b

5.8046

晶胞参数 c

14.5415

α 角

86.63

β 角

86.63

γ 角

121.42

组成

元素组成（原子分数）

组成信息

化学式

GaSb2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3744

eV/atom

形成能

0.0563

eV/atom

校正后总能量

-139.1747

原始总能量

-139.1747

电子结构

间接带隙

0.9944

直接带隙

1.0311

费米能级态密度

-0.0180

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_666_spg15

分解产物

SbN GaN

计算时间

2023-05-09 20:20:54.607229

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: agm005248434).

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 agm005248434
data_agm005248434
_cell_length_a     5.80460
_cell_length_b     5.80460
_cell_length_c     14.54147
_cell_angle_alpha  86.63131
_cell_angle_beta   86.63131
_cell_angle_gamma  121.41962
_cell_volume       415.08408
_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
  Ga1 Ga 0.74272 0.64540 0.32749 1.00000
  Ga2 Ga 0.35460 0.25728 0.17251 1.00000
  Ga3 Ga 0.25728 0.35460 0.67251 1.00000
  Ga4 Ga 0.64540 0.74272 0.82749 1.00000
  Sb1 Sb 0.65084 0.91529 0.07179 1.00000
  Sb2 Sb 0.08471 0.34916 0.42821 1.00000
  Sb3 Sb 0.34916 0.08471 0.92821 1.00000
  Sb4 Sb 0.91529 0.65084 0.57179 1.00000
  Sb5 Sb 0.36797 0.99179 0.35811 1.00000
  Sb6 Sb 0.00821 0.63203 0.14189 1.00000
  Sb7 Sb 0.63203 0.00821 0.64189 1.00000
  Sb8 Sb 0.99179 0.36797 0.85811 1.00000
  N1 N 0.65647 0.34353 0.25000 1.00000
  N2 N 0.34353 0.65647 0.75000 1.00000
  N3 N 0.44263 0.67983 0.36346 1.00000
  N4 N 0.32017 0.55737 0.13654 1.00000
  N5 N 0.55737 0.32017 0.63654 1.00000
  N6 N 0.67983 0.44263 0.86346 1.00000
  N7 N 0.60280 0.92473 0.92950 1.00000
  N8 N 0.07527 0.39720 0.57050 1.00000
  N9 N 0.39720 0.07527 0.07050 1.00000
  N10 N 0.92473 0.60280 0.42950 1.00000
  N11 N 0.09328 0.90672 0.25000 1.00000
  N12 N 0.90672 0.09328 0.75000 1.00000

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