BaO5

Alexandria ALEX

Alex-ID: agm005238133 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

BaO5

Alex-ID

agm005238133

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

383.14

Å³

晶胞参数 a

5.2689

晶胞参数 b

6.8035

晶胞参数 c

10.6882

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaO5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.2235

eV/atom

形成能

-1.2541

eV/atom

校正后总能量

-136.9524

原始总能量

-122.9066

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

12.7880

总磁矩

1.8389

μB

其他信息

原型 ID

AB5_227_spg62

分解产物

BaO4 BaO10

计算时间

2023-05-10 02:03:43.575302

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: agm005238133).

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 agm005238133
data_agm005238133
_cell_length_a     5.26894
_cell_length_b     6.80354
_cell_length_c     10.68820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.14438
_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 0.47840 0.41959 0.25000 1.00000
  Ba2 Ba 0.52160 0.58041 0.75000 1.00000
  Ba3 Ba 0.97840 0.08041 0.75000 1.00000
  Ba4 Ba 0.02160 0.91959 0.25000 1.00000
  O1 O 0.44838 0.08683 0.58348 1.00000
  O2 O 0.55162 0.91317 0.41652 1.00000
  O3 O 0.94838 0.41317 0.41652 1.00000
  O4 O 0.55162 0.91317 0.08348 1.00000
  O5 O 0.05162 0.58683 0.58348 1.00000
  O6 O 0.44838 0.08683 0.91652 1.00000
  O7 O 0.05162 0.58683 0.91652 1.00000
  O8 O 0.94838 0.41317 0.08348 1.00000
  O9 O 0.07980 0.25078 0.08431 1.00000
  O10 O 0.92020 0.74922 0.91569 1.00000
  O11 O 0.57980 0.24922 0.91569 1.00000
  O12 O 0.92020 0.74922 0.58431 1.00000
  O13 O 0.42020 0.75078 0.08431 1.00000
  O14 O 0.07980 0.25078 0.41569 1.00000
  O15 O 0.42020 0.75078 0.41569 1.00000
  O16 O 0.57980 0.24922 0.58431 1.00000
  O17 O 0.52745 0.02653 0.25000 1.00000
  O18 O 0.47255 0.97347 0.75000 1.00000
  O19 O 0.02745 0.47347 0.75000 1.00000
  O20 O 0.97255 0.52653 0.25000 1.00000

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