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Ba2Sc2Co2SnO9

Alexandria ALEX

Alex-ID: agm010728448 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Ba2Sc2Co2SnO9
Alex-ID
agm010728448
元素数
5
位点数
16
空间群
Imm2 (#44)
晶系
orthorhombic
体积
251.04
ų
晶胞参数 a
15.0869
Å
晶胞参数 b
15.0869
Å
晶胞参数 c
15.0869
Å
α 角
166.84
°
β 角
161.27
°
γ 角
22.96
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Sc2Co2SnO9
Ba
2.00 · 12.5%
Sc
2.00 · 12.5%
Co
2.00 · 12.5%
Sn
1.00 · 6.3%
O
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
-2.5926
eV/atom
校正后总能量
-120.8652
eV
原始总能量
-110.7966
eV

电子结构

间接带隙
0.1492
eV
直接带隙
0.4108
eV
费米能级态密度
1.0151
总磁矩
6.0064
μB

其他信息

原型 ID

AB2C2D2E9_2_spg42

分解产物

CoO Ba2SnO4 Sc2O3

计算时间

2024-07-20 07:27:28.337301

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: agm010728448).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010728448
data_agm010728448
_cell_length_a     15.08692
_cell_length_b     15.08692
_cell_length_c     15.08692
_cell_angle_alpha  166.83785
_cell_angle_beta   161.27047
_cell_angle_gamma  22.96043
_cell_volume       251.03982
_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 0.03882 0.09833 0.94049 1.00000
  Ba2 Ba 0.84216 0.90167 0.94049 1.00000
  Sc1 Sc 0.02307 0.21133 0.81174 1.00000
  Sc2 Sc 0.60042 0.78867 0.81174 1.00000
  Co1 Co 0.56092 0.67688 0.88404 1.00000
  Co2 Co 0.20716 0.32312 0.88404 1.00000
  Sn1 Sn 0.44551 0.50000 0.94551 1.00000
  O1 O 0.16368 0.67211 0.49157 1.00000
  O2 O 0.68173 0.15562 0.52610 1.00000
  O3 O 0.81946 0.32789 0.49157 1.00000
  O4 O 0.37048 0.84438 0.52610 1.00000
  O5 O 0.83251 0.73712 0.09539 1.00000
  O6 O 0.35827 0.26288 0.09539 1.00000
  O7 O 0.21252 0.00000 0.21252 1.00000
  O8 O 0.68880 0.55782 0.13098 1.00000
  O9 O 0.57316 0.44218 0.13098 1.00000
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