Ba4Fe3Ge3O14

Alexandria ALEX

Alex-ID: agm010843390 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba4Fe3Ge3O14

Alex-ID

agm010843390

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

411.12

Å³

晶胞参数 a

8.5329

晶胞参数 b

8.5329

晶胞参数 c

5.6465

α 角

89.84

β 角

89.84

γ 角

90.13

组成

元素组成（原子分数）

组成信息

化学式

Ba4Fe3Ge3O14

4.00 · 16.7%

3.00 · 12.5%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0234

eV/atom

形成能

-2.4915

eV/atom

校正后总能量

-176.1429

原始总能量

-158.1119

电子结构

间接带隙

0.0280

直接带隙

0.0388

费米能级态密度

6.3215

总磁矩

14.0000

μB

其他信息

原型 ID

A3B3C4D14_1_spg1

分解产物

Ba2Fe2GeO7 Ba2FeGe2O7

计算时间

2024-04-08 13:14:37

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: agm010843390).

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 agm010843390
data_agm010843390
_cell_length_a     8.53291
_cell_length_b     8.53291
_cell_length_c     5.64650
_cell_angle_alpha  89.84427
_cell_angle_beta   89.84427
_cell_angle_gamma  90.13492
_cell_volume       411.11995
_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 0.82928 0.82928 0.48168 1.00000
  Ba2 Ba 0.66797 0.34464 0.50559 1.00000
  Ba3 Ba 0.16429 0.16429 0.49354 1.00000
  Ba4 Ba 0.34464 0.66797 0.50559 1.00000
  Fe1 Fe 0.99950 0.49897 0.00406 1.00000
  Fe2 Fe 0.49897 0.99950 0.00406 1.00000
  Fe3 Fe 0.64009 0.64009 0.02812 1.00000
  Ge1 Ge 0.86004 0.13914 0.96489 1.00000
  Ge2 Ge 0.35878 0.35878 0.03739 1.00000
  Ge3 Ge 0.13914 0.86004 0.96489 1.00000
  O1 O 0.99368 0.99368 0.83872 1.00000
  O2 O 0.49358 0.49358 0.16641 1.00000
  O3 O 0.63688 0.63688 0.70321 1.00000
  O4 O 0.86394 0.13914 0.27264 1.00000
  O5 O 0.36003 0.36003 0.72805 1.00000
  O6 O 0.13914 0.86394 0.27264 1.00000
  O7 O 0.82739 0.57595 0.18994 1.00000
  O8 O 0.68013 0.08711 0.82452 1.00000
  O9 O 0.17834 0.41220 0.17973 1.00000
  O10 O 0.31425 0.92464 0.81829 1.00000
  O11 O 0.08711 0.68013 0.82452 1.00000
  O12 O 0.41220 0.17834 0.17973 1.00000
  O13 O 0.92464 0.31425 0.81829 1.00000
  O14 O 0.57595 0.82739 0.18994 1.00000

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