导航

HEAS Data Platform · 材料科学计算数据库

BaInCo4O7

Alexandria ALEX

Alex-ID: agm005277428 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
BaInCo4O7
Alex-ID
agm005277428
元素数
4
位点数
26
空间群
P6_3mc (#186)
晶系
hexagonal
体积
353.22
ų
晶胞参数 a
6.2922
Å
晶胞参数 b
6.2922
Å
晶胞参数 c
10.3018
Å
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
BaInCo4O7
Ba
2.00 · 7.7%
In
2.00 · 7.7%
Co
8.00 · 30.8%
O
14.00 · 53.8%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
-1.6933
eV/atom
校正后总能量
-179.8153
eV
原始总能量
-154.9912
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.9776
总磁矩
21.9456
μB

其他信息

原型 ID

ABC4D7_1_spg186

分解产物

Co3O4 Ba2InCoO5 In2O3 CoO

计算时间

2023-05-10 18:19:22.183607

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: agm005277428).

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 agm005277428
data_agm005277428
_cell_length_a     6.29218
_cell_length_b     6.29218
_cell_length_c     10.30182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.22177
_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 0.66667 0.33333 0.49836 1.00000
  Ba2 Ba 0.33333 0.66667 0.99836 1.00000
  In1 In 0.66667 0.33333 0.87558 1.00000
  In2 In 0.33333 0.66667 0.37558 1.00000
  Co1 Co 0.82966 0.17034 0.18661 1.00000
  Co2 Co 0.65931 0.82966 0.68661 1.00000
  Co3 Co 0.17034 0.34069 0.68661 1.00000
  Co4 Co 0.82966 0.65931 0.18661 1.00000
  Co5 Co 0.34069 0.17034 0.18661 1.00000
  Co6 Co 0.17034 0.82966 0.68661 1.00000
  Co7 Co 0.00000 0.00000 0.43858 1.00000
  Co8 Co 0.00000 0.00000 0.93858 1.00000
  O1 O 0.83209 0.16791 0.99905 1.00000
  O2 O 0.66418 0.83209 0.49905 1.00000
  O3 O 0.16791 0.33582 0.49905 1.00000
  O4 O 0.83209 0.66418 0.99905 1.00000
  O5 O 0.33582 0.16791 0.99905 1.00000
  O6 O 0.16791 0.83209 0.49905 1.00000
  O7 O 0.00000 0.00000 0.74777 1.00000
  O8 O 0.00000 0.00000 0.24777 1.00000
  O9 O 0.49865 0.50135 0.25315 1.00000
  O10 O 0.99731 0.49865 0.75315 1.00000
  O11 O 0.50135 0.00269 0.75315 1.00000
  O12 O 0.49865 0.99731 0.25315 1.00000
  O13 O 0.50135 0.49865 0.75315 1.00000
  O14 O 0.00269 0.50135 0.25315 1.00000
获取直接链接