Ba4Y2BiOsO12

Alexandria ALEX

Alex-ID: agm011289697 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba4Y2BiOsO12

Alex-ID

agm011289697

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

316.42

Å³

晶胞参数 a

6.0594

晶胞参数 b

6.0593

晶胞参数 c

10.5176

α 角

90.16

β 角

106.58

γ 角

119.76

组成

元素组成（原子分数）

组成信息

化学式

Ba4Y2BiOsO12

4.00 · 20.0%

2.00 · 10.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-2.8410

eV/atom

校正后总能量

-152.0454

原始总能量

-143.6179

电子结构

间接带隙

0.6646

直接带隙

0.6755

费米能级态密度

-0.2729

总磁矩

3.0001

μB

其他信息

原型 ID

ABC2D4E12_49_spg12

分解产物

Ba2YBiO6 Ba2YOsO6

计算时间

2024-08-08 07:40:16.679373

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: agm011289697).

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 agm011289697
data_agm011289697
_cell_length_a     6.05945
_cell_length_b     6.05927
_cell_length_c     10.51763
_cell_angle_alpha  90.15506
_cell_angle_beta   106.58011
_cell_angle_gamma  119.76145
_cell_volume       316.41707
_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 0.24257 0.12138 0.86892 1.00000
  Ba2 Ba 0.25510 0.62826 0.38041 1.00000
  Ba3 Ba 0.74490 0.37174 0.61959 1.00000
  Ba4 Ba 0.75743 0.87862 0.13108 1.00000
  Y1 Y 0.49456 0.74681 0.74435 1.00000
  Y2 Y 0.50544 0.25319 0.25565 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78977 0.89305 0.62815 1.00000
  O2 O 0.80432 0.39598 0.14716 1.00000
  O3 O 0.19568 0.60402 0.85284 1.00000
  O4 O 0.21023 0.10695 0.37185 1.00000
  O5 O 0.75461 0.11239 0.89422 1.00000
  O6 O 0.76830 0.63950 0.39696 1.00000
  O7 O 0.23170 0.36050 0.60304 1.00000
  O8 O 0.24539 0.88761 0.10578 1.00000
  O9 O 0.25847 0.90717 0.61315 1.00000
  O10 O 0.28942 0.41778 0.12038 1.00000
  O11 O 0.71058 0.58222 0.87962 1.00000
  O12 O 0.74153 0.09283 0.38685 1.00000

获取直接链接