Ga3NO3

Alexandria ALEX

Alex-ID: agm005220802 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ga3NO3

Alex-ID

agm005220802

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

377.08

Å³

晶胞参数 a

6.1585

晶胞参数 b

8.3722

晶胞参数 c

8.4117

α 角

119.57

β 角

89.52

γ 角

91.43

组成

元素组成（原子分数）

组成信息

化学式

Ga3NO3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0578

eV/atom

形成能

-1.7541

eV/atom

校正后总能量

-176.7745

原始总能量

-168.3470

电子结构

间接带隙

0.8378

直接带隙

0.8378

费米能级态密度

-0.1193

总磁矩

-0.0006

μB

其他信息

原型 ID

AB3C3_48_spg1

分解产物

Ga2O3 GaN

计算时间

2023-05-11 19:37:23.653169

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: agm005220802).

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 agm005220802
data_agm005220802
_cell_length_a     6.15849
_cell_length_b     8.37220
_cell_length_c     8.41167
_cell_angle_alpha  119.57491
_cell_angle_beta   89.52073
_cell_angle_gamma  91.42983
_cell_volume       377.07854
_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 0.01377 0.24256 0.17408 1.00000
  Ga2 Ga 0.31694 0.56937 0.49056 1.00000
  Ga3 Ga 0.29359 0.50645 0.08514 1.00000
  Ga4 Ga 0.00249 0.91165 0.74358 1.00000
  Ga5 Ga 0.50948 0.07477 0.83431 1.00000
  Ga6 Ga 0.28728 0.92220 0.42384 1.00000
  Ga7 Ga 0.01182 0.82147 0.08983 1.00000
  Ga8 Ga 0.80906 0.08649 0.50370 1.00000
  Ga9 Ga 0.79758 0.42898 0.92102 1.00000
  Ga10 Ga 0.49483 0.17224 0.25703 1.00000
  Ga11 Ga 0.79000 0.50135 0.57283 1.00000
  Ga12 Ga 0.48921 0.72850 0.90528 1.00000
  N1 N 0.02899 0.96854 0.34450 1.00000
  N2 N 0.27227 0.32896 0.29850 1.00000
  N3 N 0.24458 0.66278 0.99003 1.00000
  N4 N 0.54537 0.64400 0.65798 1.00000
  O1 O 0.76651 0.30716 0.32305 1.00000
  O2 O 0.03323 0.65806 0.60233 1.00000
  O3 O 0.01516 0.37382 0.03896 1.00000
  O4 O 0.35654 0.67630 0.33596 1.00000
  O5 O 0.99615 0.99052 0.99261 1.00000
  O6 O 0.51121 0.99583 0.00562 1.00000
  O7 O 0.76773 0.02076 0.69460 1.00000
  O8 O 0.26259 0.99844 0.68393 1.00000
  O9 O 0.74890 0.67700 0.00316 1.00000
  O10 O 0.52828 0.05359 0.39906 1.00000
  O11 O 0.52646 0.33592 0.95773 1.00000
  O12 O 0.84275 0.34218 0.67070 1.00000

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