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Ba5CaDy2Fe4O15

Alexandria ALEX

Alex-ID: agm010908141 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Ba5CaDy2Fe4O15
Alex-ID
agm010908141
元素数
5
位点数
54
空间群
Cc (#9)
晶系
monoclinic
体积
826.76
ų
晶胞参数 a
11.6841
Å
晶胞参数 b
11.6841
Å
晶胞参数 c
6.9720
Å
α 角
89.82
°
β 角
90.18
°
γ 角
60.30
°

组成

元素组成（原子分数）
组成信息
化学式
Ba5CaDy2Fe4O15
Ba
10.00 · 18.5%
Ca
2.00 · 3.7%
Dy
4.00 · 7.4%
Fe
8.00 · 14.8%
O
30.00 · 55.6%

能量与稳定性

凸包上方能量
0.0891
eV/atom
形成能
-2.7459
eV/atom
校正后总能量
-406.3727
eV
原始总能量
-363.4400
eV

电子结构

间接带隙
2.4660
eV
直接带隙
2.4797
eV
费米能级态密度
0.0000
总磁矩
32.2685
μB

其他信息

原型 ID

AB2C4D5E15_3_spg9

分解产物

Ba6Dy2Fe4O15 Ca(FeO2)2 CaO Dy2O3

计算时间

2025-03-10 03:42:42

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: agm010908141).

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 agm010908141
data_agm010908141
_cell_length_a     11.68413
_cell_length_b     11.68413
_cell_length_c     6.97198
_cell_angle_alpha  89.81593
_cell_angle_beta   90.18407
_cell_angle_gamma  60.30143
_cell_volume       826.76488
_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 0.00069 0.00309 0.48896 1.00000
  Ba2 Ba 0.99691 0.99931 0.98896 1.00000
  Ba3 Ba 0.17137 0.65055 0.83015 1.00000
  Ba4 Ba 0.64817 0.17813 0.83720 1.00000
  Ba5 Ba 0.17975 0.17319 0.83647 1.00000
  Ba6 Ba 0.82187 0.35183 0.33720 1.00000
  Ba7 Ba 0.34945 0.82863 0.33015 1.00000
  Ba8 Ba 0.82681 0.82025 0.33647 1.00000
  Ba9 Ba 0.66575 0.66913 0.02230 1.00000
  Ba10 Ba 0.33087 0.33425 0.52230 1.00000
  Ca1 Ca 0.48334 0.04373 0.14526 1.00000
  Ca2 Ca 0.95627 0.51666 0.64526 1.00000
  Dy1 Dy 0.04272 0.47621 0.15377 1.00000
  Dy2 Dy 0.47742 0.48116 0.15212 1.00000
  Dy3 Dy 0.52379 0.95728 0.65377 1.00000
  Dy4 Dy 0.51884 0.52258 0.65212 1.00000
  Fe1 Fe 0.33448 0.33594 0.98773 1.00000
  Fe2 Fe 0.66406 0.66552 0.48773 1.00000
  Fe3 Fe 0.82419 0.81455 0.83630 1.00000
  Fe4 Fe 0.81685 0.36232 0.84092 1.00000
  Fe5 Fe 0.36091 0.82031 0.83358 1.00000
  Fe6 Fe 0.18545 0.17581 0.33630 1.00000
  Fe7 Fe 0.17969 0.63909 0.33358 1.00000
  Fe8 Fe 0.63768 0.18315 0.34092 1.00000
  O1 O 0.05993 0.32386 0.47175 1.00000
  O2 O 0.33038 0.60653 0.48078 1.00000
  O3 O 0.60815 0.06485 0.49082 1.00000
  O4 O 0.07023 0.58241 0.44663 1.00000
  O5 O 0.33713 0.06573 0.48651 1.00000
  O6 O 0.59099 0.34288 0.47199 1.00000
  O7 O 0.93427 0.66287 0.98651 1.00000
  O8 O 0.65712 0.40901 0.97199 1.00000
  O9 O 0.41759 0.92977 0.94663 1.00000
  O10 O 0.93515 0.39185 0.99082 1.00000
  O11 O 0.67614 0.94007 0.97175 1.00000
  O12 O 0.39347 0.66962 0.98078 1.00000
  O13 O 0.88650 0.19773 0.72896 1.00000
  O14 O 0.19369 0.91200 0.72875 1.00000
  O15 O 0.92331 0.87748 0.71300 1.00000
  O16 O 0.08800 0.80631 0.22875 1.00000
  O17 O 0.80227 0.11350 0.22896 1.00000
  O18 O 0.12252 0.07669 0.21300 1.00000
  O19 O 0.24593 0.26248 0.16360 1.00000
  O20 O 0.26131 0.49952 0.15176 1.00000
  O21 O 0.49723 0.25898 0.15784 1.00000
  O22 O 0.73752 0.75407 0.66360 1.00000
  O23 O 0.74102 0.50277 0.65784 1.00000
  O24 O 0.50048 0.73869 0.65176 1.00000
  O25 O 0.57852 0.57989 0.33556 1.00000
  O26 O 0.58082 0.83348 0.34757 1.00000
  O27 O 0.82745 0.58555 0.33526 1.00000
  O28 O 0.42011 0.42148 0.83556 1.00000
  O29 O 0.41445 0.17255 0.83526 1.00000
  O30 O 0.16652 0.41918 0.84757 1.00000
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