Ba3Bi2OsO9

Alexandria ALEX

Alex-ID: agm045299062 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba3Bi2OsO9

Alex-ID

agm045299062

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

500.57

Å³

晶胞参数 a

6.1150

晶胞参数 b

8.7868

晶胞参数 c

10.6903

α 角

113.48

β 角

106.49

γ 角

90.30

组成

元素组成（原子分数）

组成信息

化学式

Ba3Bi2OsO9

6.00 · 20.0%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0181

eV/atom

形成能

-2.2430

eV/atom

校正后总能量

-206.0578

原始总能量

-193.4166

电子结构

间接带隙

0.0000

直接带隙

0.0300

费米能级态密度

12.0878

总磁矩

4.6728

μB

其他信息

原型 ID

AB2C3D9_7_spg71

分解产物

Ba2Bi2O5 Ba2(OsO3)3 Ba11(OsO6)4 Bi2O3

计算时间

2024-12-20 06:25:38

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: agm045299062).

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 agm045299062
data_agm045299062
_cell_length_a     6.11504
_cell_length_b     8.78678
_cell_length_c     10.69035
_cell_angle_alpha  113.48462
_cell_angle_beta   106.48796
_cell_angle_gamma  90.30207
_cell_volume       500.56849
_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 0.83942 0.07317 0.65718 1.00000
  Ba2 Ba 0.50084 0.75383 0.99443 1.00000
  Ba3 Ba 0.15638 0.41015 0.33254 1.00000
  Ba4 Ba 0.16058 0.92683 0.34282 1.00000
  Ba5 Ba 0.84362 0.58985 0.66746 1.00000
  Ba6 Ba 0.49916 0.24617 0.00557 1.00000
  Bi1 Bi 0.65349 0.66652 0.32905 1.00000
  Bi2 Bi 0.34651 0.33348 0.67095 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.65772 0.16346 0.32808 1.00000
  Os2 Os 0.34228 0.83654 0.67192 1.00000
  O1 O 0.70905 0.37392 0.78469 1.00000
  O2 O 0.38686 0.05016 0.15181 1.00000
  O3 O 0.07755 0.72868 0.50482 1.00000
  O4 O 0.29095 0.62608 0.21531 1.00000
  O5 O 0.92245 0.27132 0.49518 1.00000
  O6 O 0.61314 0.94984 0.84819 1.00000
  O7 O 0.02661 0.26322 0.02633 1.00000
  O8 O 0.68982 0.94689 0.35359 1.00000
  O9 O 0.36984 0.62227 0.69564 1.00000
  O10 O 0.75294 0.57405 0.13388 1.00000
  O11 O 0.44692 0.22206 0.43973 1.00000
  O12 O 0.13876 0.90626 0.79758 1.00000
  O13 O 0.97339 0.73678 0.97367 1.00000
  O14 O 0.63016 0.37773 0.30436 1.00000
  O15 O 0.31018 0.05311 0.64641 1.00000
  O16 O 0.24706 0.42595 0.86612 1.00000
  O17 O 0.86124 0.09374 0.20242 1.00000
  O18 O 0.55308 0.77794 0.56027 1.00000

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