BaEuNbSbO6

Alexandria ALEX

Alex-ID: agm005283725 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaEuNbSbO6

Alex-ID

agm005283725

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

304.08

Å³

晶胞参数 a

5.9647

晶胞参数 b

6.0194

晶胞参数 c

8.4705

α 角

90.56

β 角

90.69

γ 角

90.06

组成

元素组成（原子分数）

组成信息

化学式

BaEuNbSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1341

eV/atom

形成能

-2.8053

eV/atom

校正后总能量

-168.3823

原始总能量

-159.9548

电子结构

间接带隙

0.1738

直接带隙

0.1814

费米能级态密度

30.7563

总磁矩

14.0080

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

BaNb2O6 Eu2Sb2O7 Eu3NbO6 Ba5Nb4O15 Sb

计算时间

2023-05-08 12:19:27.671528

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: agm005283725).

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 agm005283725
data_agm005283725
_cell_length_a     5.96468
_cell_length_b     6.01936
_cell_length_c     8.47046
_cell_angle_alpha  90.56032
_cell_angle_beta   90.68903
_cell_angle_gamma  90.05921
_cell_volume       304.08271
_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 0.99700 0.97348 0.75002 1.00000
  Ba2 Ba 0.00300 0.02652 0.24998 1.00000
  Eu1 Eu 0.51240 0.46222 0.74761 1.00000
  Eu2 Eu 0.48760 0.53778 0.25239 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.20735 0.76162 0.04040 1.00000
  O2 O 0.31341 0.27959 0.45131 1.00000
  O3 O 0.79265 0.23838 0.95960 1.00000
  O4 O 0.68659 0.72041 0.54869 1.00000
  O5 O 0.26529 0.29807 0.05409 1.00000
  O6 O 0.22627 0.80249 0.47421 1.00000
  O7 O 0.73471 0.70193 0.94591 1.00000
  O8 O 0.77373 0.19751 0.52579 1.00000
  O9 O 0.44084 0.04726 0.73386 1.00000
  O10 O 0.09585 0.49774 0.76761 1.00000
  O11 O 0.55916 0.95274 0.26614 1.00000
  O12 O 0.90415 0.50226 0.23239 1.00000

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