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MnBiO3

Alexandria ALEX

Alex-ID: agm005746292 · 空间群: C2/m (#12)

基础信息

化学式
MnBiO3
Alex-ID
agm005746292
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
142.29
ų
晶胞参数 a
3.8733
Å
晶胞参数 b
6.0391
Å
晶胞参数 c
6.6021
Å
α 角
102.69
°
β 角
90.00
°
γ 角
108.70
°

组成

元素组成(原子分数)
组成信息
化学式
MnBiO3
Mn
2.00 · 20.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1283
eV/atom
形成能
-1.7029
eV/atom
校正后总能量
-72.8796
eV
原始总能量
-65.3042
eV

电子结构

间接带隙
0.4773
eV
直接带隙
0.6787
eV
费米能级态密度
-0.0599
总磁矩
7.9988
μB

其他信息

原型 ID

ABC3_8528_spg12

分解产物

Mn2BiO5 Mn3O4 Bi2O3

计算时间

2023-07-05 05:39:13.758077

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: agm005746292).

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 agm005746292
data_agm005746292
_cell_length_a     3.87328
_cell_length_b     6.03913
_cell_length_c     6.60210
_cell_angle_alpha  102.69208
_cell_angle_beta   90.00000
_cell_angle_gamma  108.70419
_cell_volume       142.28582
_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
  Mn1 Mn 0.35755 0.71510 0.48155 1.00000
  Mn2 Mn 0.64245 0.28490 0.51845 1.00000
  Bi1 Bi 0.11321 0.22642 0.87252 1.00000
  Bi2 Bi 0.88679 0.77358 0.12748 1.00000
  O1 O 0.83720 0.67439 0.44311 1.00000
  O2 O 0.16280 0.32561 0.55689 1.00000
  O3 O 0.51607 0.03214 0.28037 1.00000
  O4 O 0.48393 0.96786 0.71963 1.00000
  O5 O 0.72135 0.44269 0.83520 1.00000
  O6 O 0.27865 0.55731 0.16480 1.00000
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