Ba7CaNb2Fe6O23

Alexandria ALEX

Alex-ID: agm010922044 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba7CaNb2Fe6O23

Alex-ID

agm010922044

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

541.84

Å³

晶胞参数 a

8.0896

晶胞参数 b

8.1868

晶胞参数 c

8.1816

α 角

89.94

β 角

89.73

γ 角

89.71

组成

元素组成（原子分数）

组成信息

化学式

Ba7CaNb2Fe6O23

7.00 · 17.9%

1.00 · 2.6%

2.00 · 5.1%

6.00 · 15.4%

23.00 · 59.0%

能量与稳定性

凸包上方能量

0.0981

eV/atom

形成能

-2.5652

eV/atom

校正后总能量

-300.4584

原始总能量

-267.9078

电子结构

间接带隙

0.0000

直接带隙

0.0120

费米能级态密度

12.9952

总磁矩

4.1397

μB

其他信息

原型 ID

AB2C6D7E23_1_spg1

分解产物

BaO4 Ba5Ca8Fe4O21 Ba8Fe8O21 Ba2NbFeO6 Ca(FeO2)2

计算时间

2024-10-31 14:32:03.922462

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: agm010922044).

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 agm010922044
data_agm010922044
_cell_length_a     8.08963
_cell_length_b     8.18682
_cell_length_c     8.18159
_cell_angle_alpha  89.93722
_cell_angle_beta   89.73481
_cell_angle_gamma  89.70601
_cell_volume       541.83945
_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 0.25446 0.73561 0.26120 1.00000
  Ba2 Ba 0.25584 0.25895 0.74234 1.00000
  Ba3 Ba 0.25647 0.26298 0.26567 1.00000
  Ba4 Ba 0.74332 0.73853 0.74529 1.00000
  Ba5 Ba 0.74046 0.73555 0.26686 1.00000
  Ba6 Ba 0.74042 0.26265 0.74147 1.00000
  Ba7 Ba 0.74212 0.26127 0.26484 1.00000
  Ca1 Ca 0.24125 0.71038 0.71502 1.00000
  Nb1 Nb 0.99750 0.00634 0.01773 1.00000
  Nb2 Nb 0.49250 0.99966 0.00397 1.00000
  Fe1 Fe 0.00045 0.99226 0.48970 1.00000
  Fe2 Fe 0.00073 0.48368 0.99364 1.00000
  Fe3 Fe 0.99879 0.49906 0.50449 1.00000
  Fe4 Fe 0.49483 0.99503 0.50938 1.00000
  Fe5 Fe 0.49585 0.50290 0.00003 1.00000
  Fe6 Fe 0.49580 0.49981 0.50417 1.00000
  O1 O 0.99866 0.97370 0.24694 1.00000
  O2 O 0.00643 0.50061 0.74517 1.00000
  O3 O 0.00158 0.50076 0.24558 1.00000
  O4 O 0.49817 0.00149 0.76253 1.00000
  O5 O 0.50736 0.99957 0.25455 1.00000
  O6 O 0.48960 0.50437 0.75052 1.00000
  O7 O 0.49852 0.49958 0.25585 1.00000
  O8 O 0.25272 0.02320 0.02129 1.00000
  O9 O 0.23676 0.98850 0.52525 1.00000
  O10 O 0.23982 0.50825 0.99636 1.00000
  O11 O 0.23408 0.50154 0.50478 1.00000
  O12 O 0.75739 0.99341 0.99817 1.00000
  O13 O 0.76424 0.99556 0.52234 1.00000
  O14 O 0.76266 0.51404 0.99997 1.00000
  O15 O 0.76555 0.49816 0.50221 1.00000
  O16 O 0.03542 0.82653 0.88240 1.00000
  O17 O 0.00606 0.74240 0.51093 1.00000
  O18 O 0.99724 0.23729 0.97233 1.00000
  O19 O 0.00244 0.24223 0.50451 1.00000
  O20 O 0.49568 0.75773 0.00642 1.00000
  O21 O 0.49005 0.74642 0.50785 1.00000
  O22 O 0.51092 0.24938 0.00466 1.00000
  O23 O 0.49786 0.25062 0.50358 1.00000

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