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Sr2La2V3FeO12

Alexandria ALEX

Alex-ID: agm010761199 · 空间群: P1 (#1)

基础信息

化学式
Sr2La2V3FeO12
Alex-ID
agm010761199
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
246.04
ų
晶胞参数 a
5.6056
Å
晶胞参数 b
5.6303
Å
晶胞参数 c
7.7958
Å
α 角
89.81
°
β 角
90.00
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2La2V3FeO12
Sr
2.00 · 10.0%
La
2.00 · 10.0%
V
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-3.0078
eV/atom
校正后总能量
-168.7065
eV
原始总能量
-152.5000
eV

电子结构

间接带隙
1.0133
eV
直接带隙
1.0133
eV
费米能级态密度
-0.0197
总磁矩
9.0000
μB

其他信息

原型 ID

AB2C2D3E12_2_spg115

分解产物

La3FeO6 Sr9LaV7O28 LaVO3 Fe FeO

计算时间

2024-05-15 00:59:08.996014

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: agm010761199).

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 agm010761199
data_agm010761199
_cell_length_a     5.60556
_cell_length_b     5.63033
_cell_length_c     7.79583
_cell_angle_alpha  89.81005
_cell_angle_beta   90.00122
_cell_angle_gamma  90.03407
_cell_volume       246.04388
_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
  Sr1 Sr 0.49507 0.47801 0.24780 1.00000
  Sr2 Sr 0.99745 0.02129 0.75195 1.00000
  La1 La 0.01068 0.97014 0.24819 1.00000
  La2 La 0.51116 0.53039 0.75105 1.00000
  V1 V 0.49822 0.00142 0.50001 1.00000
  V2 V 0.99778 0.49845 0.49995 1.00000
  V3 V 0.50150 0.00193 0.99957 1.00000
  Fe1 Fe 0.00078 0.49717 0.99977 1.00000
  O1 O 0.21744 0.21872 0.03668 1.00000
  O2 O 0.27647 0.72389 0.46728 1.00000
  O3 O 0.77815 0.77455 0.53285 1.00000
  O4 O 0.71727 0.28172 0.96368 1.00000
  O5 O 0.76773 0.76940 0.96946 1.00000
  O6 O 0.71478 0.28915 0.53658 1.00000
  O7 O 0.21265 0.21207 0.46387 1.00000
  O8 O 0.26782 0.73080 0.03084 1.00000
  O9 O 0.56963 0.00898 0.26303 1.00000
  O10 O 0.94634 0.51176 0.26133 1.00000
  O11 O 0.44778 0.98975 0.73723 1.00000
  O12 O 0.07131 0.49041 0.73889 1.00000
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