In3Ga3N5

Alexandria ALEX

Alex-ID: agm005273063 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

In3Ga3N5

Alex-ID

agm005273063

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

329.97

Å³

晶胞参数 a

5.9901

晶胞参数 b

6.6032

晶胞参数 c

8.7731

α 角

106.29

β 角

96.36

γ 角

92.60

组成

元素组成（原子分数）

组成信息

化学式

In3Ga3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.3627

eV/atom

形成能

-0.0300

eV/atom

校正后总能量

-114.9794

原始总能量

-114.9794

电子结构

间接带隙

0.0000

直接带隙

0.0726

费米能级态密度

4.0701

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B3C5_2_spg2

分解产物

GaN In InN

计算时间

2023-05-09 02:58:59.265291

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: agm005273063).

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 agm005273063
data_agm005273063
_cell_length_a     5.99010
_cell_length_b     6.60320
_cell_length_c     8.77308
_cell_angle_alpha  106.28523
_cell_angle_beta   96.36258
_cell_angle_gamma  92.60367
_cell_volume       329.96836
_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
  In1 In 0.80020 0.42691 0.60855 1.00000
  In2 In 0.19980 0.57309 0.39145 1.00000
  In3 In 0.67370 0.84316 0.92341 1.00000
  In4 In 0.32630 0.15684 0.07659 1.00000
  In5 In 0.66142 0.62997 0.25487 1.00000
  In6 In 0.33858 0.37003 0.74513 1.00000
  Ga1 Ga 0.86195 0.30695 0.96943 1.00000
  Ga2 Ga 0.13805 0.69305 0.03057 1.00000
  Ga3 Ga 0.68236 0.93504 0.58770 1.00000
  Ga4 Ga 0.31764 0.06496 0.41230 1.00000
  Ga5 Ga 0.12663 0.88114 0.71125 1.00000
  Ga6 Ga 0.87337 0.11886 0.28875 1.00000
  N1 N 0.86696 0.03892 0.79686 1.00000
  N2 N 0.13304 0.96108 0.20314 1.00000
  N3 N 0.88307 0.69935 0.52287 1.00000
  N4 N 0.11693 0.30065 0.47713 1.00000
  N5 N 0.85183 0.55661 0.88518 1.00000
  N6 N 0.14817 0.44339 0.11482 1.00000
  N7 N 0.34706 0.89175 0.56409 1.00000
  N8 N 0.65294 0.10825 0.43591 1.00000
  N9 N 0.30551 0.82003 0.89271 1.00000
  N10 N 0.69449 0.17997 0.10729 1.00000

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