Ba2YFeO5

Alexandria ALEX

Alex-ID: agm005150171 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ba2YFeO5

Alex-ID

agm005150171

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

310.94

Å³

晶胞参数 a

3.5773

晶胞参数 b

7.7505

晶胞参数 c

11.5258

α 角

90.00

β 角

90.00

γ 角

103.34

组成

元素组成（原子分数）

组成信息

化学式

Ba2YFeO5

4.00 · 22.2%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0766

eV/atom

形成能

-2.9109

eV/atom

校正后总能量

-139.5215

原始总能量

-127.0326

电子结构

间接带隙

2.4663

直接带隙

2.6479

费米能级态密度

0.0000

总磁矩

9.8737

μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ba2YFeO5

计算时间

2023-01-17 12:27:45.101576

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: agm005150171).

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 agm005150171
data_agm005150171
_cell_length_a     3.57731
_cell_length_b     7.75051
_cell_length_c     11.52581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34295
_cell_volume       310.93809
_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 0.86159 0.72317 0.82622 1.00000
  Ba2 Ba 0.10561 0.21122 0.67166 1.00000
  Ba3 Ba 0.13841 0.27683 0.32622 1.00000
  Ba4 Ba 0.89439 0.78878 0.17166 1.00000
  Y1 Y 0.79528 0.59056 0.53258 1.00000
  Y2 Y 0.20472 0.40944 0.03258 1.00000
  Fe1 Fe 0.54886 0.09771 0.93417 1.00000
  Fe2 Fe 0.45114 0.90229 0.43417 1.00000
  O1 O 0.34675 0.69351 0.00537 1.00000
  O2 O 0.67464 0.34929 0.90102 1.00000
  O3 O 0.49617 0.99234 0.78942 1.00000
  O4 O 0.28935 0.57869 0.65622 1.00000
  O5 O 0.95921 0.91842 0.50730 1.00000
  O6 O 0.65325 0.30649 0.50537 1.00000
  O7 O 0.32536 0.65071 0.40102 1.00000
  O8 O 0.50383 0.00766 0.28942 1.00000
  O9 O 0.71065 0.42131 0.15622 1.00000
  O10 O 0.04079 0.08158 0.00730 1.00000

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