Ba5La3(FeO4)4

Alexandria ALEX

Alex-ID: agm016930441 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba5La3(FeO4)4

Alex-ID

agm016930441

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

451.77

Å³

晶胞参数 a

5.9509

晶胞参数 b

7.3356

晶胞参数 c

10.3516

α 角

89.99

β 角

90.16

γ 角

91.24

组成

元素组成（原子分数）

组成信息

化学式

Ba5La3(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

0.0097

eV/atom

形成能

-2.8214

eV/atom

校正后总能量

-216.5762

原始总能量

-194.4076

电子结构

间接带隙

0.3459

直接带隙

0.3786

费米能级态密度

1.3952

总磁矩

18.9993

μB

其他信息

原型 ID

A3B4C5D16_9_spg1

分解产物

Ba8Fe8O21 La3FeO6 LaO2 Ba6La2Fe4O15

计算时间

2024-10-01 02:47:12.605958

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: agm016930441).

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 agm016930441
data_agm016930441
_cell_length_a     5.95086
_cell_length_b     7.33557
_cell_length_c     10.35164
_cell_angle_alpha  89.99203
_cell_angle_beta   90.16112
_cell_angle_gamma  91.23938
_cell_volume       451.77213
_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 0.25602 0.82012 0.67587 1.00000
  Ba2 Ba 0.75167 0.17171 0.82171 1.00000
  Ba3 Ba 0.73278 0.67643 0.16900 1.00000
  Ba4 Ba 0.24798 0.32566 0.32668 1.00000
  Ba5 Ba 0.25159 0.99211 0.04902 1.00000
  La1 La 0.76584 0.00207 0.45256 1.00000
  La2 La 0.74553 0.50238 0.53701 1.00000
  La3 La 0.23123 0.48870 0.95797 1.00000
  Fe1 Fe 0.23808 0.79135 0.33723 1.00000
  Fe2 Fe 0.73247 0.22181 0.16850 1.00000
  Fe3 Fe 0.74174 0.67677 0.82336 1.00000
  Fe4 Fe 0.26854 0.29916 0.66439 1.00000
  O1 O 0.23734 0.64604 0.18367 1.00000
  O2 O 0.75566 0.36888 0.31981 1.00000
  O3 O 0.74739 0.85170 0.68610 1.00000
  O4 O 0.24547 0.15088 0.81053 1.00000
  O5 O 0.07440 0.00450 0.29558 1.00000
  O6 O 0.58887 0.00593 0.23341 1.00000
  O7 O 0.95027 0.50735 0.75720 1.00000
  O8 O 0.47213 0.49788 0.73525 1.00000
  O9 O 0.01376 0.71034 0.45861 1.00000
  O10 O 0.50328 0.31898 0.06070 1.00000
  O11 O 0.95912 0.74837 0.94370 1.00000
  O12 O 0.49650 0.21168 0.55090 1.00000
  O13 O 0.49852 0.73801 0.44065 1.00000
  O14 O 0.97649 0.27283 0.05503 1.00000
  O15 O 0.50730 0.75168 0.92637 1.00000
  O16 O 0.01006 0.24668 0.55922 1.00000

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