BaMn4O7

Alexandria ALEX

Alex-ID: agm005265337 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

BaMn4O7

Alex-ID

agm005265337

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

407.40

Å³

晶胞参数 a

6.5823

晶胞参数 b

6.5823

晶胞参数 c

10.8579

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

BaMn4O7

2.00 · 8.3%

8.00 · 33.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.3747

eV/atom

形成能

-1.8422

eV/atom

校正后总能量

-190.8299

原始总能量

-167.5510

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.0270

总磁矩

32.0000

μB

其他信息

原型 ID

AB4C7_52_spg186

分解产物

BaMnO3 Mn3O4

计算时间

2023-05-10 01:44:30.275142

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: agm005265337).

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 agm005265337
data_agm005265337
_cell_length_a     6.58225
_cell_length_b     6.58225
_cell_length_c     10.85792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       407.40498
_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
  Ba1 Ba 0.66667 0.33333 0.46513 1.00000
  Ba2 Ba 0.33333 0.66667 0.96513 1.00000
  Mn1 Mn 0.83043 0.16957 0.19086 1.00000
  Mn2 Mn 0.66086 0.83043 0.69086 1.00000
  Mn3 Mn 0.16957 0.33914 0.69086 1.00000
  Mn4 Mn 0.83043 0.66086 0.19086 1.00000
  Mn5 Mn 0.33914 0.16957 0.19086 1.00000
  Mn6 Mn 0.16957 0.83043 0.69086 1.00000
  Mn7 Mn 0.00000 0.00000 0.44694 1.00000
  Mn8 Mn 0.00000 0.00000 0.94694 1.00000
  O1 O 0.85365 0.14635 0.01312 1.00000
  O2 O 0.70729 0.85365 0.51312 1.00000
  O3 O 0.14635 0.29271 0.51312 1.00000
  O4 O 0.85365 0.70729 0.01312 1.00000
  O5 O 0.29271 0.14635 0.01312 1.00000
  O6 O 0.14635 0.85365 0.51312 1.00000
  O7 O 0.00000 0.00000 0.76075 1.00000
  O8 O 0.00000 0.00000 0.26075 1.00000
  O9 O 0.52349 0.47651 0.25644 1.00000
  O10 O 0.04699 0.52349 0.75644 1.00000
  O11 O 0.47651 0.95301 0.75644 1.00000
  O12 O 0.52349 0.04699 0.25644 1.00000
  O13 O 0.47651 0.52349 0.75644 1.00000
  O14 O 0.95301 0.47651 0.25644 1.00000

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