BaSrEuNbO6

Alexandria ALEX

Alex-ID: agm005285476 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaSrEuNbO6

Alex-ID

agm005285476

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

310.63

Å³

晶胞参数 a

6.0211

晶胞参数 b

6.0500

晶胞参数 c

8.5278

α 角

90.36

β 角

90.40

γ 角

89.84

组成

元素组成（原子分数）

组成信息

化学式

BaSrEuNbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0305

eV/atom

形成能

-3.2221

eV/atom

校正后总能量

-171.8533

原始总能量

-163.4258

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

17.4784

总磁矩

-0.0075

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Sr4Nb2O9 Eu2O3 Ba3SrNb2O9

计算时间

2023-05-08 13:20:08.739202

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: agm005285476).

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 agm005285476
data_agm005285476
_cell_length_a     6.02110
_cell_length_b     6.04998
_cell_length_c     8.52784
_cell_angle_alpha  90.36150
_cell_angle_beta   90.40052
_cell_angle_gamma  89.83547
_cell_volume       310.63320
_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 0.50502 0.52284 0.24999 1.00000
  Ba2 Ba 0.49498 0.47716 0.75001 1.00000
  Sr1 Sr 0.99312 0.03123 0.25103 1.00000
  Sr2 Sr 0.00688 0.96877 0.74897 1.00000
  Eu1 Eu 0.00000 0.50000 0.00000 1.00000
  Eu2 Eu 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23702 0.20112 0.95159 1.00000
  O2 O 0.26700 0.69930 0.52453 1.00000
  O3 O 0.76298 0.79888 0.04841 1.00000
  O4 O 0.73300 0.30070 0.47547 1.00000
  O5 O 0.29552 0.73860 0.96726 1.00000
  O6 O 0.19168 0.22824 0.54706 1.00000
  O7 O 0.70448 0.26140 0.03274 1.00000
  O8 O 0.80832 0.77176 0.45294 1.00000
  O9 O 0.41798 0.00441 0.23166 1.00000
  O10 O 0.06013 0.45778 0.26798 1.00000
  O11 O 0.58202 0.99559 0.76834 1.00000
  O12 O 0.93987 0.54222 0.73202 1.00000

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