Ba5(MoO6)2

Alexandria ALEX

Alex-ID: agm005669546 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba5(MoO6)2

Alex-ID

agm005669546

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

403.79

Å³

晶胞参数 a

10.2411

晶胞参数 b

9.8728

晶胞参数 c

11.8511

α 角

33.56

β 角

38.63

γ 角

43.51

组成

元素组成（原子分数）

组成信息

化学式

Ba5(MoO6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0883

eV/atom

形成能

-2.5866

eV/atom

校正后总能量

-139.9197

原始总能量

-124.4302

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

4.7512

总磁矩

2.0042

μB

其他信息

原型 ID

A2B5C12_479_spg12

分解产物

Ba3MoO6 BaO3 BaMoO4

计算时间

2023-06-27 17:11:47.150164

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: agm005669546).

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 agm005669546
data_agm005669546
_cell_length_a     10.24111
_cell_length_b     9.87276
_cell_length_c     11.85110
_cell_angle_alpha  33.55510
_cell_angle_beta   38.62862
_cell_angle_gamma  43.51101
_cell_volume       403.78563
_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 0.98776 0.38920 0.25611 1.00000
  Ba2 Ba 0.51562 0.20710 0.49235 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.48438 0.79290 0.50765 1.00000
  Ba5 Ba 0.01224 0.61080 0.74389 1.00000
  Mo1 Mo 0.09273 0.82637 0.20361 1.00000
  Mo2 Mo 0.90727 0.17363 0.79639 1.00000
  O1 O 0.21754 0.09412 0.92296 1.00000
  O2 O 0.19448 0.07330 0.65276 1.00000
  O3 O 0.15515 0.63598 0.17234 1.00000
  O4 O 0.73601 0.05449 0.62875 1.00000
  O5 O 0.73614 0.54795 0.13507 1.00000
  O6 O 0.78240 0.34251 0.64064 1.00000
  O7 O 0.21760 0.65749 0.35936 1.00000
  O8 O 0.26399 0.94551 0.37125 1.00000
  O9 O 0.26386 0.45205 0.86493 1.00000
  O10 O 0.80552 0.92670 0.34724 1.00000
  O11 O 0.84485 0.36402 0.82766 1.00000
  O12 O 0.78246 0.90588 0.07704 1.00000

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