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Ba2InFeO5

Alexandria ALEX

Alex-ID: agm005151069 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2InFeO5
Alex-ID
agm005151069
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
299.50
ų
晶胞参数 a
3.5296
Å
晶胞参数 b
7.8342
Å
晶胞参数 c
11.1168
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2InFeO5
Ba
4.00 · 22.2%
In
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-2.3731
eV/atom
校正后总能量
-122.4536
eV
原始总能量
-109.9647
eV

电子结构

间接带隙
2.1306
eV
直接带隙
2.1306
eV
费米能级态密度
0.0000
总磁矩
9.8270
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ba2In2O5 Ba6In2Fe4O15

计算时间

2023-01-17 12:06:09.734231

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: agm005151069).

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 agm005151069
data_agm005151069
_cell_length_a     3.52965
_cell_length_b     7.83419
_cell_length_c     11.11682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.01886
_cell_volume       299.50000
_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 0.86708 0.73416 0.81525 1.00000
  Ba2 Ba 0.11205 0.22410 0.67761 1.00000
  Ba3 Ba 0.13292 0.26584 0.31525 1.00000
  Ba4 Ba 0.88795 0.77590 0.17761 1.00000
  In1 In 0.78852 0.57704 0.52503 1.00000
  In2 In 0.21148 0.42296 0.02503 1.00000
  Fe1 Fe 0.55715 0.11431 0.94404 1.00000
  Fe2 Fe 0.44285 0.88569 0.44404 1.00000
  O1 O 0.34927 0.69853 0.00225 1.00000
  O2 O 0.67972 0.35943 0.89246 1.00000
  O3 O 0.50157 0.00314 0.79641 1.00000
  O4 O 0.29170 0.58340 0.64960 1.00000
  O5 O 0.94719 0.89437 0.52132 1.00000
  O6 O 0.65073 0.30147 0.50225 1.00000
  O7 O 0.32028 0.64057 0.39246 1.00000
  O8 O 0.49843 0.99686 0.29641 1.00000
  O9 O 0.70830 0.41660 0.14960 1.00000
  O10 O 0.05281 0.10563 0.02132 1.00000
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