Sr5La3(FeO4)4

Alexandria ALEX

Alex-ID: agm016985998 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr5La3(FeO4)4

Alex-ID

agm016985998

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

420.22

Å³

晶胞参数 a

5.8650

晶胞参数 b

7.1037

晶胞参数 c

10.1126

α 角

89.61

β 角

89.73

γ 角

85.86

组成

元素组成（原子分数）

组成信息

化学式

Sr5La3(FeO4)4

5.00 · 17.9%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0380

eV/atom

形成能

-2.8561

eV/atom

校正后总能量

-216.3836

原始总能量

-194.2150

电子结构

间接带隙

0.3385

直接带隙

0.4500

费米能级态密度

0.7254

总磁矩

19.0000

μB

其他信息

原型 ID

A3B4C5D16_9_spg1

分解产物

La3FeO6 Sr12Fe8O25 Sr2FeO4 La2O3

计算时间

2024-10-31 10:10:29.155378

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: agm016985998).

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 agm016985998
data_agm016985998
_cell_length_a     5.86505
_cell_length_b     7.10374
_cell_length_c     10.11262
_cell_angle_alpha  89.60982
_cell_angle_beta   89.73281
_cell_angle_gamma  85.86024
_cell_volume       420.21752
_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 0.22921 0.82915 0.67489 1.00000
  Sr2 Sr 0.79458 0.18040 0.82803 1.00000
  Sr3 Sr 0.78035 0.67738 0.17160 1.00000
  Sr4 Sr 0.21753 0.30299 0.32403 1.00000
  Sr5 Sr 0.28464 0.98774 0.03912 1.00000
  La1 La 0.73805 0.01342 0.46191 1.00000
  La2 La 0.71545 0.50779 0.54239 1.00000
  La3 La 0.26764 0.48980 0.95918 1.00000
  Fe1 Fe 0.21879 0.78828 0.33575 1.00000
  Fe2 Fe 0.76489 0.18988 0.16638 1.00000
  Fe3 Fe 0.77115 0.70154 0.83543 1.00000
  Fe4 Fe 0.23479 0.31530 0.66629 1.00000
  O1 O 0.24047 0.61250 0.19832 1.00000
  O2 O 0.75815 0.37113 0.30391 1.00000
  O3 O 0.74569 0.88235 0.69627 1.00000
  O4 O 0.24390 0.13558 0.80585 1.00000
  O5 O 0.02839 0.00153 0.25962 1.00000
  O6 O 0.56149 0.02145 0.23740 1.00000
  O7 O 0.95045 0.48716 0.75701 1.00000
  O8 O 0.43427 0.51448 0.73134 1.00000
  O9 O 0.98917 0.71208 0.45459 1.00000
  O10 O 0.55763 0.25024 0.03033 1.00000
  O11 O 0.01484 0.77686 0.94400 1.00000
  O12 O 0.46074 0.25281 0.52782 1.00000
  O13 O 0.46195 0.77281 0.45885 1.00000
  O14 O 0.00007 0.28220 0.06650 1.00000
  O15 O 0.54548 0.71501 0.97026 1.00000
  O16 O 0.99023 0.22814 0.55294 1.00000

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