Ba2Mn8Bi2Pd3O22

Alexandria ALEX

Alex-ID: agm010141646 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2Mn8Bi2Pd3O22

Alex-ID

agm010141646

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

491.40

Å³

晶胞参数 a

5.9866

晶胞参数 b

6.3927

晶胞参数 c

14.5377

α 角

92.22

β 角

90.03

γ 角

62.14

组成

元素组成（原子分数）

组成信息

化学式

Ba2Mn8Bi2Pd3O22

2.00 · 5.4%

8.00 · 21.6%

2.00 · 5.4%

3.00 · 8.1%

22.00 · 59.5%

能量与稳定性

凸包上方能量

0.1143

eV/atom

形成能

-1.7635

eV/atom

校正后总能量

-274.8734

原始总能量

-245.9763

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

8.8649

总磁矩

33.3419

μB

其他信息

原型 ID

A2B2C3D8E22_0_spg164

分解产物

Mn2BiO5 Mn2O3 BaMnO3 PdO

计算时间

2024-07-12 12:39:28.507153

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: agm010141646).

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 agm010141646
data_agm010141646
_cell_length_a     5.98659
_cell_length_b     6.39265
_cell_length_c     14.53773
_cell_angle_alpha  92.21585
_cell_angle_beta   90.03439
_cell_angle_gamma  62.13783
_cell_volume       491.40146
_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 0.68059 0.63813 0.41916 1.00000
  Ba2 Ba 0.31941 0.36187 0.58084 1.00000
  Mn1 Mn 0.34175 0.81783 0.17485 1.00000
  Mn2 Mn 0.84013 0.31841 0.17076 1.00000
  Mn3 Mn 0.83894 0.81781 0.17488 1.00000
  Mn4 Mn 0.65825 0.18217 0.82515 1.00000
  Mn5 Mn 0.15987 0.68159 0.82924 1.00000
  Mn6 Mn 0.16106 0.18219 0.82512 1.00000
  Mn7 Mn 0.67012 0.65966 0.95592 1.00000
  Mn8 Mn 0.32988 0.34034 0.04408 1.00000
  Bi1 Bi 0.65878 0.68393 0.68217 1.00000
  Bi2 Bi 0.34122 0.31607 0.31783 1.00000
  Pd1 Pd 0.01003 0.97911 0.40819 1.00000
  Pd2 Pd 0.98997 0.02089 0.59181 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30104 0.84644 0.90996 1.00000
  O2 O 0.85650 0.28758 0.91708 1.00000
  O3 O 0.85388 0.84510 0.90976 1.00000
  O4 O 0.69896 0.15356 0.09004 1.00000
  O5 O 0.14350 0.71242 0.08292 1.00000
  O6 O 0.14612 0.15490 0.09024 1.00000
  O7 O 0.35789 0.77404 0.58111 1.00000
  O8 O 0.81718 0.36508 0.58810 1.00000
  O9 O 0.86975 0.77322 0.58098 1.00000
  O10 O 0.64211 0.22596 0.41889 1.00000
  O11 O 0.18282 0.63492 0.41190 1.00000
  O12 O 0.13025 0.22678 0.41902 1.00000
  O13 O 0.02001 0.95871 0.24400 1.00000
  O14 O 0.97999 0.04129 0.75600 1.00000
  O15 O 0.65455 0.68938 0.09788 1.00000
  O16 O 0.34545 0.31062 0.90212 1.00000
  O17 O 0.99213 0.48537 0.23719 1.00000
  O18 O 0.52463 0.94868 0.25408 1.00000
  O19 O 0.52083 0.48435 0.23669 1.00000
  O20 O 0.00787 0.51463 0.76281 1.00000
  O21 O 0.47537 0.05132 0.74592 1.00000
  O22 O 0.47917 0.51565 0.76331 1.00000

获取直接链接