Y2GaN3

Alexandria ALEX

Alex-ID: agm005228750 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Y2GaN3

Alex-ID

agm005228750

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

333.63

Å³

晶胞参数 a

5.9358

晶胞参数 b

5.9358

晶胞参数 c

11.4248

α 角

88.15

β 角

88.15

γ 角

123.82

组成

元素组成（原子分数）

组成信息

化学式

Y2GaN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1763

eV/atom

形成能

-1.2994

eV/atom

校正后总能量

-190.4371

原始总能量

-190.4371

电子结构

间接带隙

1.6673

直接带隙

2.0034

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_111_spg15

分解产物

GaN YN

计算时间

2023-05-09 20:17:45.828790

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: agm005228750).

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 agm005228750
data_agm005228750
_cell_length_a     5.93579
_cell_length_b     5.93579
_cell_length_c     11.42485
_cell_angle_alpha  88.15056
_cell_angle_beta   88.15056
_cell_angle_gamma  123.82189
_cell_volume       333.63095
_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
  Y1 Y 0.97165 0.55217 0.85155 1.00000
  Y2 Y 0.44783 0.02835 0.64845 1.00000
  Y3 Y 0.02835 0.44783 0.14845 1.00000
  Y4 Y 0.55217 0.97165 0.35155 1.00000
  Y5 Y 0.11287 0.32899 0.57270 1.00000
  Y6 Y 0.67101 0.88713 0.92730 1.00000
  Y7 Y 0.88713 0.67101 0.42730 1.00000
  Y8 Y 0.32899 0.11287 0.07270 1.00000
  Ga1 Ga 0.72721 0.72131 0.66190 1.00000
  Ga2 Ga 0.27869 0.27279 0.83810 1.00000
  Ga3 Ga 0.27279 0.27869 0.33810 1.00000
  Ga4 Ga 0.72131 0.72721 0.16190 1.00000
  N1 N 0.38826 0.61174 0.75000 1.00000
  N2 N 0.61174 0.38826 0.25000 1.00000
  N3 N 0.83898 0.47449 0.62489 1.00000
  N4 N 0.52551 0.16102 0.87511 1.00000
  N5 N 0.16102 0.52551 0.37511 1.00000
  N6 N 0.47449 0.83898 0.12489 1.00000
  N7 N 0.90194 0.69676 0.02396 1.00000
  N8 N 0.30324 0.09806 0.47604 1.00000
  N9 N 0.09806 0.30324 0.97604 1.00000
  N10 N 0.69676 0.90194 0.52396 1.00000
  N11 N 0.02622 0.97378 0.75000 1.00000
  N12 N 0.97378 0.02622 0.25000 1.00000

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