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Ba2Ce2Fe4O11

Alexandria ALEX

Alex-ID: agm009229837 · 空间群: Cmmm (#65)

基础信息

化学式
Ba2Ce2Fe4O11
Alex-ID
agm009229837
元素数
4
位点数
19
空间群
Cmmm (#65)
晶系
orthorhombic
体积
250.74
ų
晶胞参数 a
8.8276
Å
晶胞参数 b
8.8276
Å
晶胞参数 c
3.9585
Å
α 角
90.00
°
β 角
90.00
°
γ 角
125.63
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Ce2Fe4O11
Ba
2.00 · 10.5%
Ce
2.00 · 10.5%
Fe
4.00 · 21.1%
O
11.00 · 57.9%

能量与稳定性

凸包上方能量
0.1065
eV/atom
形成能
-2.6365
eV/atom
校正后总能量
-154.1982
eV
原始总能量
-135.5410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
11.4624
总磁矩
20.2851
μB

其他信息

原型 ID

A2B2C4D11_1_spg65

分解产物

BaCeO3 Ba(FeO2)2 CeO2 FeO

计算时间

2024-10-16 06:23:19.845516

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: agm009229837).

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 agm009229837
data_agm009229837
_cell_length_a     8.82761
_cell_length_b     8.82761
_cell_length_c     3.95851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.62625
_cell_volume       250.73777
_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 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.26681 0.26681 0.50000 1.00000
  Ce2 Ce 0.73319 0.73319 0.50000 1.00000
  Fe1 Fe 0.11848 0.88152 0.00000 1.00000
  Fe2 Fe 0.88152 0.11848 0.00000 1.00000
  Fe3 Fe 0.37564 0.62436 0.00000 1.00000
  Fe4 Fe 0.62436 0.37564 0.00000 1.00000
  O1 O 0.34637 0.14145 0.00000 1.00000
  O2 O 0.85855 0.65363 0.00000 1.00000
  O3 O 0.65363 0.85855 0.00000 1.00000
  O4 O 0.14145 0.34637 0.00000 1.00000
  O5 O 0.08972 0.91028 0.50000 1.00000
  O6 O 0.91028 0.08972 0.50000 1.00000
  O7 O 0.38523 0.61477 0.50000 1.00000
  O8 O 0.61477 0.38523 0.50000 1.00000
  O9 O 0.24782 0.75218 0.00000 1.00000
  O10 O 0.75218 0.24782 0.00000 1.00000
  O11 O 0.50000 0.50000 0.00000 1.00000
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