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Ba2YInO5

Alexandria ALEX

Alex-ID: agm005150163 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Ba2YInO5
Alex-ID
agm005150163
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
311.73
ų
晶胞参数 a
3.6256
Å
晶胞参数 b
7.4931
Å
晶胞参数 c
11.8257
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2YInO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
In
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0438
eV/atom
形成能
-2.9175
eV/atom
校正后总能量
-128.2535
eV
原始总能量
-121.2306
eV

电子结构

间接带隙
2.3196
eV
直接带隙
2.3196
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Ba3YInO6 Ba2In2O5 Y2O3

计算时间

2023-01-17 17:17:19.624229

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: agm005150163).

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 agm005150163
data_agm005150163
_cell_length_a     3.62559
_cell_length_b     7.49314
_cell_length_c     11.82575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.00032
_cell_volume       311.72721
_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 0.85601 0.71202 0.79539 1.00000
  Ba2 Ba 0.10205 0.20410 0.68786 1.00000
  Ba3 Ba 0.14399 0.28798 0.29539 1.00000
  Ba4 Ba 0.89795 0.79590 0.18786 1.00000
  Y1 Y 0.78261 0.56521 0.51592 1.00000
  Y2 Y 0.21739 0.43479 0.01592 1.00000
  In1 In 0.52427 0.04854 0.95760 1.00000
  In2 In 0.47573 0.95146 0.45760 1.00000
  O1 O 0.37175 0.74350 0.99813 1.00000
  O2 O 0.68298 0.36596 0.89713 1.00000
  O3 O 0.49171 0.98343 0.78623 1.00000
  O4 O 0.27828 0.55657 0.64212 1.00000
  O5 O 0.94510 0.89020 0.54358 1.00000
  O6 O 0.62825 0.25650 0.49813 1.00000
  O7 O 0.31702 0.63404 0.39713 1.00000
  O8 O 0.50829 0.01657 0.28623 1.00000
  O9 O 0.72172 0.44343 0.14212 1.00000
  O10 O 0.05490 0.10980 0.04358 1.00000
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