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EuFeO3

Alexandria ALEX

Alex-ID: agm003205686 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
EuFeO3
Alex-ID
agm003205686
元素数
3
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
119.26
ų
晶胞参数 a
5.5232
Å
晶胞参数 b
5.5232
Å
晶胞参数 c
5.5232
Å
α 角
120.34
°
β 角
119.52
°
γ 角
90.12
°

组成

元素组成（原子分数）
组成信息
化学式
EuFeO3
Eu
2.00 · 20.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-2.5130
eV/atom
校正后总能量
-92.3538
eV
原始总能量
-82.6740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
20.0275
总磁矩
22.0000
μB

其他信息

原型 ID

ABC3_1019_spg46

分解产物

EuFeO3

计算时间

2021-12-03 21:39:44.928522

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: agm003205686).

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 agm003205686
data_agm003205686
_cell_length_a     5.52324
_cell_length_b     5.52324
_cell_length_c     5.52324
_cell_angle_alpha  120.34217
_cell_angle_beta   119.52230
_cell_angle_gamma  90.11888
_cell_volume       119.25648
_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
  Eu1 Eu 0.23841 0.25000 0.98841 1.00000
  Eu2 Eu 0.76159 0.75000 0.01159 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79808 0.29808 0.00000 1.00000
  O2 O 0.20192 0.20192 0.50000 1.00000
  O3 O 0.20192 0.70192 0.00000 1.00000
  O4 O 0.79808 0.79808 0.50000 1.00000
  O5 O 0.33636 0.75000 0.58636 1.00000
  O6 O 0.66364 0.25000 0.41364 1.00000
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