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Ga2ReO6

Alexandria ALEX

Alex-ID: agm097239669 · 空间群: I4/mmm (#139)

基础信息

化学式
Ga2ReO6
Alex-ID
agm097239669
元素数
3
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
125.96
ų
晶胞参数 a
3.7571
Å
晶胞参数 b
3.7571
Å
晶胞参数 c
9.3080
Å
α 角
101.60
°
β 角
78.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2ReO6
Ga
2.00 · 22.2%
Re
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1369
eV/atom
形成能
-2.0721
eV/atom
校正后总能量
-66.9050
eV
原始总能量
-62.6913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0447
eV
费米能级态密度
3.4191
总磁矩
-0.2100
μB

其他信息

原型 ID

AB2C6_6231_spg2

分解产物

Ga2O3 ReO3

计算时间

2025-04-07 04:12:52

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: agm097239669).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097239669
data_agm097239669
_cell_length_a     3.75706
_cell_length_b     3.75706
_cell_length_c     9.30802
_cell_angle_alpha  101.60184
_cell_angle_beta   78.40049
_cell_angle_gamma  90.00350
_cell_volume       125.96282
_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 0.34938 0.65053 0.16211 1.00000
  Ga2 Ga 0.76177 0.23816 0.33789 1.00000
  Re1 Re 0.55557 0.44449 0.75000 1.00000
  O1 O 0.44888 0.55122 0.96410 1.00000
  O2 O 0.66210 0.33794 0.53590 1.00000
  O3 O 0.55558 0.94451 0.75000 1.00000
  O4 O 0.30552 0.19428 0.25000 1.00000
  O5 O 0.05556 0.44449 0.75000 1.00000
  O6 O 0.80565 0.69440 0.25000 1.00000
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