Ba3ScAlOsO9

Alexandria ALEX

Alex-ID: agm011037751 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Ba3ScAlOsO9

Alex-ID

agm011037751

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

421.00

Å³

晶胞参数 a

5.8339

晶胞参数 b

5.8339

晶胞参数 c

14.2834

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3ScAlOsO9

6.00 · 20.0%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0201

eV/atom

形成能

-2.9764

eV/atom

校正后总能量

-232.6908

原始总能量

-220.0496

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.0740

总磁矩

4.0107

μB

其他信息

原型 ID

ABCD3E9_15_spg186

分解产物

Ba3Sc2OsO9 Ba11(OsO6)4 BaAl2O4 Ba2ScOsO6 Ba2OsO6

计算时间

2024-12-01 06:26:10.798200

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: agm011037751).

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 agm011037751
data_agm011037751
_cell_length_a     5.83391
_cell_length_b     5.83391
_cell_length_c     14.28342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.00028
_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 0.33333 0.66667 0.58827 1.00000
  Ba2 Ba 0.66667 0.33333 0.40164 1.00000
  Ba3 Ba 0.66667 0.33333 0.08827 1.00000
  Ba4 Ba 0.33333 0.66667 0.90164 1.00000
  Ba5 Ba 0.00000 0.00000 0.25202 1.00000
  Ba6 Ba 0.00000 0.00000 0.75202 1.00000
  Sc1 Sc 0.00000 0.00000 0.49054 1.00000
  Sc2 Sc 0.00000 0.00000 0.99054 1.00000
  Al1 Al 0.33333 0.66667 0.35398 1.00000
  Al2 Al 0.66667 0.33333 0.85398 1.00000
  Os1 Os 0.66667 0.33333 0.66133 1.00000
  Os2 Os 0.33333 0.66667 0.16133 1.00000
  O1 O 0.17298 0.34595 0.08634 1.00000
  O2 O 0.65405 0.82702 0.08634 1.00000
  O3 O 0.17298 0.82702 0.08634 1.00000
  O4 O 0.82756 0.65511 0.91523 1.00000
  O5 O 0.34489 0.17244 0.91523 1.00000
  O6 O 0.82756 0.17244 0.91523 1.00000
  O7 O 0.82702 0.65405 0.58634 1.00000
  O8 O 0.34595 0.17298 0.58634 1.00000
  O9 O 0.82702 0.17298 0.58634 1.00000
  O10 O 0.17244 0.34489 0.41523 1.00000
  O11 O 0.65511 0.82756 0.41523 1.00000
  O12 O 0.17244 0.82756 0.41523 1.00000
  O13 O 0.48195 0.51805 0.24918 1.00000
  O14 O 0.48195 0.96391 0.24918 1.00000
  O15 O 0.03609 0.51805 0.24918 1.00000
  O16 O 0.51805 0.48195 0.74918 1.00000
  O17 O 0.51805 0.03609 0.74918 1.00000
  O18 O 0.96391 0.48195 0.74918 1.00000

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