BaEuYBiO6

Alexandria ALEX

Alex-ID: agm005274840 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaEuYBiO6

Alex-ID

agm005274840

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

320.26

Å³

晶胞参数 a

6.0353

晶胞参数 b

6.1644

晶胞参数 c

8.6082

α 角

90.01

β 角

90.09

γ 角

89.83

组成

元素组成（原子分数）

组成信息

化学式

BaEuYBiO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0675

eV/atom

形成能

-2.8406

eV/atom

校正后总能量

-161.3924

原始总能量

-152.9649

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

32.9808

总磁矩

13.3175

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Eu2O3 Ba2YBiO6 Bi2O3 Y2O3

计算时间

2023-05-08 13:42:46.172430

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: agm005274840).

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 agm005274840
data_agm005274840
_cell_length_a     6.03534
_cell_length_b     6.16439
_cell_length_c     8.60824
_cell_angle_alpha  90.01307
_cell_angle_beta   90.08655
_cell_angle_gamma  89.82768
_cell_volume       320.26053
_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 0.99294 0.96422 0.74853 1.00000
  Ba2 Ba 0.00706 0.03578 0.25147 1.00000
  Eu1 Eu 0.51602 0.45362 0.74715 1.00000
  Eu2 Eu 0.48398 0.54638 0.25285 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.21203 0.77445 0.04643 1.00000
  O2 O 0.30801 0.30212 0.44197 1.00000
  O3 O 0.78797 0.22555 0.95357 1.00000
  O4 O 0.69199 0.69788 0.55803 1.00000
  O5 O 0.28742 0.30083 0.06144 1.00000
  O6 O 0.21232 0.78823 0.45865 1.00000
  O7 O 0.71258 0.69917 0.93856 1.00000
  O8 O 0.78768 0.21177 0.54135 1.00000
  O9 O 0.42475 0.06080 0.74868 1.00000
  O10 O 0.11371 0.50921 0.75811 1.00000
  O11 O 0.57525 0.93920 0.25132 1.00000
  O12 O 0.88629 0.49079 0.24189 1.00000

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