导航

HEAS Data Platform · 材料科学计算数据库

BaZn3InGaO7

Alexandria ALEX

Alex-ID: agm010975840 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
BaZn3InGaO7
Alex-ID
agm010975840
元素数
5
位点数
26
空间群
P6_3mc (#186)
晶系
hexagonal
体积
359.36
ų
晶胞参数 a
6.3443
Å
晶胞参数 b
6.3443
Å
晶胞参数 c
10.3095
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
BaZn3InGaO7
Ba
2.00 · 7.7%
Zn
6.00 · 23.1%
In
2.00 · 7.7%
Ga
2.00 · 7.7%
O
14.00 · 53.8%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-2.1410
eV/atom
校正后总能量
-148.1934
eV
原始总能量
-138.3613
eV

电子结构

间接带隙
1.1726
eV
直接带隙
1.1726
eV
费米能级态密度
-0.0099
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E7_6_spg186

分解产物

Ba3Zn5In2O11 ZnO In2O3 Ba3Ga4O9

计算时间

2025-01-29 01:55:48

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: agm010975840).

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 agm010975840
data_agm010975840
_cell_length_a     6.34431
_cell_length_b     6.34431
_cell_length_c     10.30946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.36465
_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 0.97968 1.00000
  Ba2 Ba 0.33333 0.66667 0.47968 1.00000
  Zn1 Zn 0.17180 0.82820 0.81085 1.00000
  Zn2 Zn 0.65639 0.82820 0.81085 1.00000
  Zn3 Zn 0.17180 0.34361 0.81085 1.00000
  Zn4 Zn 0.82820 0.17180 0.31085 1.00000
  Zn5 Zn 0.34361 0.17180 0.31085 1.00000
  Zn6 Zn 0.82820 0.65639 0.31085 1.00000
  In1 In 0.66667 0.33333 0.62846 1.00000
  In2 In 0.33333 0.66667 0.12846 1.00000
  Ga1 Ga 0.00000 0.00000 0.06419 1.00000
  Ga2 Ga 0.00000 0.00000 0.56419 1.00000
  O1 O 0.50878 0.49122 0.75626 1.00000
  O2 O 0.98245 0.49122 0.75626 1.00000
  O3 O 0.50878 0.01755 0.75626 1.00000
  O4 O 0.49122 0.50878 0.25626 1.00000
  O5 O 0.01755 0.50878 0.25626 1.00000
  O6 O 0.49122 0.98245 0.25626 1.00000
  O7 O 0.00000 0.00000 0.24594 1.00000
  O8 O 0.00000 0.00000 0.74594 1.00000
  O9 O 0.16222 0.83778 0.00600 1.00000
  O10 O 0.67556 0.83778 0.00600 1.00000
  O11 O 0.16222 0.32444 0.00600 1.00000
  O12 O 0.83778 0.16222 0.50600 1.00000
  O13 O 0.32444 0.16222 0.50600 1.00000
  O14 O 0.83778 0.67556 0.50600 1.00000
获取直接链接