Ga2FeBi(BO3)4

Alexandria ALEX

Alex-ID: agm010249883 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ga2FeBi(BO3)4

Alex-ID

agm010249883

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

204.55

Å³

晶胞参数 a

6.1184

晶胞参数 b

6.1184

晶胞参数 c

6.1132

α 角

76.16

β 角

103.84

γ 角

75.97

组成

元素组成（原子分数）

组成信息

化学式

Ga2FeBi(BO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0105

eV/atom

形成能

-2.4349

eV/atom

校正后总能量

-153.3077

原始总能量

-142.1472

电子结构

间接带隙

2.3415

直接带隙

2.4622

费米能级态密度

0.0000

总磁矩

4.9789

μB

其他信息

原型 ID

ABC2D4E12_20_spg5

分解产物

GaFe2Bi(BO3)4 Bi2B8O15 Bi(BO2)3 Ga5BO9

计算时间

2025-03-14 10:09:49

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: agm010249883).

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 agm010249883
data_agm010249883
_cell_length_a     6.11836
_cell_length_b     6.11836
_cell_length_c     6.11325
_cell_angle_alpha  76.15708
_cell_angle_beta   103.84292
_cell_angle_gamma  75.96636
_cell_volume       204.55046
_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 0.99818 0.55218 0.54950 1.00000
  Ga2 Ga 0.55218 0.99818 0.45050 1.00000
  Fe1 Fe 0.44762 0.44762 0.00000 1.00000
  Bi1 Bi 0.99944 0.99944 0.00000 1.00000
  B1 B 0.50074 0.94635 0.94843 1.00000
  B2 B 0.94635 0.50074 0.05157 1.00000
  B3 B 0.05323 0.05323 0.50000 1.00000
  B4 B 0.49970 0.49970 0.50000 1.00000
  O1 O 0.50552 0.08647 0.09596 1.00000
  O2 O 0.08647 0.50552 0.90404 1.00000
  O3 O 0.90901 0.90901 0.50000 1.00000
  O4 O 0.50296 0.35218 0.35884 1.00000
  O5 O 0.35218 0.50296 0.64116 1.00000
  O6 O 0.64442 0.64442 0.50000 1.00000
  O7 O 0.78976 0.37301 0.03048 1.00000
  O8 O 0.02865 0.21319 0.62541 1.00000
  O9 O 0.62515 0.97123 0.78780 1.00000
  O10 O 0.37301 0.78976 0.96952 1.00000
  O11 O 0.21319 0.02865 0.37459 1.00000
  O12 O 0.97123 0.62515 0.21220 1.00000

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