Ba5U3V5(FeO8)3

Alexandria ALEX

Alex-ID: agm010656331 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba5U3V5(FeO8)3

Alex-ID

agm010656331

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

532.23

Å³

晶胞参数 a

5.7267

晶胞参数 b

5.7446

晶胞参数 c

16.1936

α 角

91.09

β 角

91.51

γ 角

91.61

组成

元素组成（原子分数）

组成信息

化学式

Ba5U3V5(FeO8)3

5.00 · 12.5%

3.00 · 7.5%

5.00 · 12.5%

3.00 · 7.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1578

eV/atom

形成能

-2.8269

eV/atom

校正后总能量

-346.5331

原始总能量

-313.0692

电子结构

间接带隙

0.0020

直接带隙

0.0106

费米能级态密度

9.7574

总磁矩

5.9190

μB

其他信息

原型 ID

A3B3C5D5E24_1_spg1

分解产物

BaUO4 Ba2UVO6 V2FeO4 Ba3V2O8 Fe

计算时间

2024-06-01 15:38:54.174151

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: agm010656331).

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 agm010656331
data_agm010656331
_cell_length_a     5.72669
_cell_length_b     5.74456
_cell_length_c     16.19360
_cell_angle_alpha  91.09124
_cell_angle_beta   91.50784
_cell_angle_gamma  91.61221
_cell_volume       532.22669
_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 0.99172 0.99176 0.62867 1.00000
  Ba2 Ba 0.99883 0.98958 0.12896 1.00000
  Ba3 Ba 0.48668 0.48821 0.63497 1.00000
  Ba4 Ba 0.51015 0.50660 0.86912 1.00000
  Ba5 Ba 0.00915 0.00588 0.87267 1.00000
  U1 U 0.48130 0.47212 0.09608 1.00000
  U2 U 0.48936 0.53838 0.39349 1.00000
  U3 U 0.98460 0.98782 0.37192 1.00000
  V1 V 0.00771 0.51076 0.00112 1.00000
  V2 V 0.00041 0.49940 0.75314 1.00000
  V3 V 0.98134 0.49156 0.49317 1.00000
  V4 V 0.50056 0.99831 0.74969 1.00000
  V5 V 0.51328 0.00372 0.99855 1.00000
  Fe1 Fe 0.99425 0.49584 0.25074 1.00000
  Fe2 Fe 0.49934 0.01897 0.25678 1.00000
  Fe3 Fe 0.49399 0.00160 0.50144 1.00000
  O1 O 0.00196 0.51392 0.87857 1.00000
  O2 O 0.87982 0.55923 0.36753 1.00000
  O3 O 0.76573 0.26479 0.74899 1.00000
  O4 O 0.81704 0.18086 0.47081 1.00000
  O5 O 0.83412 0.15777 0.27251 1.00000
  O6 O 0.75477 0.26586 0.01597 1.00000
  O7 O 0.64992 0.62876 0.19144 1.00000
  O8 O 0.75370 0.75230 0.74827 1.00000
  O9 O 0.65992 0.65849 0.50062 1.00000
  O10 O 0.74017 0.72626 0.01860 1.00000
  O11 O 0.51795 0.99746 0.87879 1.00000
  O12 O 0.57362 0.90114 0.36766 1.00000
  O13 O 0.48559 0.11661 0.13675 1.00000
  O14 O 0.48416 0.00096 0.62412 1.00000
  O15 O 0.28283 0.28333 0.99905 1.00000
  O16 O 0.24580 0.24321 0.75432 1.00000
  O17 O 0.29112 0.29873 0.46826 1.00000
  O18 O 0.32976 0.35178 0.30140 1.00000
  O19 O 0.27852 0.75578 0.01437 1.00000
  O20 O 0.23577 0.73244 0.74992 1.00000
  O21 O 0.17777 0.78687 0.46636 1.00000
  O22 O 0.17579 0.84387 0.27885 1.00000
  O23 O 0.00626 0.48730 0.61317 1.00000
  O24 O 0.11525 0.49175 0.13319 1.00000

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