Ba2MnO3

Alexandria ALEX

Alex-ID: agm005222796 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba2MnO3

Alex-ID

agm005222796

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

454.65

Å³

晶胞参数 a

6.0677

晶胞参数 b

6.5934

晶胞参数 c

12.8223

α 角

88.44

β 角

86.61

γ 角

62.60

组成

元素组成（原子分数）

组成信息

化学式

Ba2MnO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5636

eV/atom

校正后总能量

-173.0850

原始总能量

-157.9342

电子结构

间接带隙

1.6257

直接带隙

1.6257

费米能级态密度

0.0000

总磁矩

20.0000

μB

其他信息

原型 ID

AB2C3_111_spg15

分解产物

Ba2MnO3

计算时间

2022-12-12 23:05:42.767500

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: agm005222796).

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 agm005222796
data_agm005222796
_cell_length_a     6.06766
_cell_length_b     6.59343
_cell_length_c     12.82230
_cell_angle_alpha  88.44285
_cell_angle_beta   86.61430
_cell_angle_gamma  62.60453
_cell_volume       454.65292
_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 0.21068 0.58631 0.25179 1.00000
  Ba2 Ba 0.79699 0.41369 0.75179 1.00000
  Ba3 Ba 0.68023 0.58644 0.05255 1.00000
  Ba4 Ba 0.26667 0.41356 0.55255 1.00000
  Ba5 Ba 0.57811 0.78852 0.47769 1.00000
  Ba6 Ba 0.36663 0.21148 0.97769 1.00000
  Ba7 Ba 0.89922 0.21128 0.32667 1.00000
  Ba8 Ba 0.11051 0.78872 0.82667 1.00000
  Mn1 Mn 0.96750 0.99350 0.06570 1.00000
  Mn2 Mn 0.96100 0.00650 0.56570 1.00000
  Mn3 Mn 0.51634 0.99335 0.23867 1.00000
  Mn4 Mn 0.50969 0.00665 0.73867 1.00000
  O1 O 0.35356 0.19969 0.36893 1.00000
  O2 O 0.55324 0.80031 0.86893 1.00000
  O3 O 0.08258 0.65194 0.03195 1.00000
  O4 O 0.73452 0.34806 0.53195 1.00000
  O5 O 0.83972 0.79759 0.65217 1.00000
  O6 O 0.63731 0.20241 0.15217 1.00000
  O7 O 0.12392 0.80021 0.43545 1.00000
  O8 O 0.92413 0.19979 0.93545 1.00000
  O9 O 0.24851 0.98000 0.15227 1.00000
  O10 O 0.22850 0.02000 0.65227 1.00000
  O11 O 0.39463 0.34819 0.77245 1.00000
  O12 O 0.74281 0.65181 0.27245 1.00000

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