Ga2FeBiO6

Alexandria ALEX

Alex-ID: agm064153809 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ga2FeBiO6

Alex-ID

agm064153809

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

253.76

Å³

晶胞参数 a

6.8728

晶胞参数 b

6.8728

晶胞参数 c

5.5927

α 角

79.65

β 角

100.35

γ 角

98.62

组成

元素组成（原子分数）

组成信息

化学式

Ga2FeBiO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0244

eV/atom

校正后总能量

-136.7913

原始总能量

-122.8979

电子结构

间接带隙

2.2233

直接带隙

2.2699

费米能级态密度

0.0000

总磁矩

9.9410

μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

Ga2FeBiO6

计算时间

2024-12-28 23:37:38

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: agm064153809).

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 agm064153809
data_agm064153809
_cell_length_a     6.87283
_cell_length_b     6.87283
_cell_length_c     5.59265
_cell_angle_alpha  79.65254
_cell_angle_beta   100.34746
_cell_angle_gamma  98.61965
_cell_volume       253.75560
_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 0.38552 0.81397 0.71544 1.00000
  Ga2 Ga 0.81397 0.38552 0.78456 1.00000
  Ga3 Ga 0.61448 0.18603 0.28456 1.00000
  Ga4 Ga 0.18603 0.61448 0.21544 1.00000
  Fe1 Fe 0.09235 0.09235 0.25000 1.00000
  Fe2 Fe 0.90765 0.90765 0.75000 1.00000
  Bi1 Bi 0.69187 0.69187 0.25000 1.00000
  Bi2 Bi 0.30813 0.30813 0.75000 1.00000
  O1 O 0.19361 0.99236 0.62216 1.00000
  O2 O 0.99236 0.19361 0.87784 1.00000
  O3 O 0.80639 0.00764 0.37784 1.00000
  O4 O 0.00764 0.80639 0.12216 1.00000
  O5 O 0.64503 0.89442 0.85483 1.00000
  O6 O 0.89442 0.64503 0.64517 1.00000
  O7 O 0.35497 0.10558 0.14517 1.00000
  O8 O 0.10558 0.35497 0.35483 1.00000
  O9 O 0.31230 0.60118 0.95419 1.00000
  O10 O 0.60118 0.31230 0.54581 1.00000
  O11 O 0.68770 0.39882 0.04581 1.00000
  O12 O 0.39882 0.68770 0.45419 1.00000

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