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Mg2Bi3O8

Alexandria ALEX

Alex-ID: agm005290076 · 空间群: C2/m (#12)

基础信息

化学式
Mg2Bi3O8
Alex-ID
agm005290076
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
197.13
ų
晶胞参数 a
7.0399
Å
晶胞参数 b
7.0399
Å
晶胞参数 c
5.7972
Å
α 角
58.47
°
β 角
58.47
°
γ 角
59.17
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Bi3O8
Mg
2.00 · 15.4%
Bi
3.00 · 23.1%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1632
eV/atom
形成能
-1.8121
eV/atom
校正后总能量
-78.0546
eV
原始总能量
-72.4363
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8952
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_132_spg12

分解产物

Bi4O7 Mg4Bi2O9

计算时间

2023-05-06 14:17:49.182783

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: agm005290076).

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 agm005290076
data_agm005290076
_cell_length_a     7.03991
_cell_length_b     7.03991
_cell_length_c     5.79723
_cell_angle_alpha  58.47442
_cell_angle_beta   58.47442
_cell_angle_gamma  59.16841
_cell_volume       197.13249
_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
  Mg1 Mg 0.67320 0.67320 0.79833 1.00000
  Mg2 Mg 0.32680 0.32680 0.20167 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.26732 0.73268 0.50000 1.00000
  Bi3 Bi 0.73268 0.26732 0.50000 1.00000
  O1 O 0.37956 0.37956 0.48603 1.00000
  O2 O 0.62044 0.62044 0.51397 1.00000
  O3 O 0.88051 0.88051 0.51617 1.00000
  O4 O 0.11949 0.11949 0.48383 1.00000
  O5 O 0.85195 0.37231 0.03766 1.00000
  O6 O 0.37231 0.85195 0.03766 1.00000
  O7 O 0.62769 0.14805 0.96234 1.00000
  O8 O 0.14805 0.62769 0.96234 1.00000
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