Ba2U2Nb3AlO14

Alexandria ALEX

Alex-ID: agm010738534 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2U2Nb3AlO14

Alex-ID

agm010738534

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

305.45

Å³

晶胞参数 a

7.6239

晶胞参数 b

7.6239

晶胞参数 c

7.2208

α 角

61.43

β 角

61.43

γ 角

61.05

组成

元素组成（原子分数）

组成信息

化学式

Ba2U2Nb3AlO14

2.00 · 9.1%

3.00 · 13.6%

1.00 · 4.5%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1699

eV/atom

形成能

-3.1971

eV/atom

校正后总能量

-200.1280

原始总能量

-190.2959

电子结构

间接带隙

0.0000

直接带隙

0.0140

费米能级态密度

13.7434

总磁矩

6.0246

μB

其他信息

原型 ID

AB2C2D3E14_0_spg12

分解产物

Ba9Nb10O30 BaNb8O14 BaAl4O7 BaNb2O6 UO2

计算时间

2024-05-31 02:43:13.547379

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: agm010738534).

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 agm010738534
data_agm010738534
_cell_length_a     7.62391
_cell_length_b     7.62391
_cell_length_c     7.22075
_cell_angle_alpha  61.42815
_cell_angle_beta   61.42815
_cell_angle_gamma  61.05137
_cell_volume       305.45262
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  O1 O 0.68906 0.68906 0.06411 1.00000
  O2 O 0.05524 0.05524 0.68541 1.00000
  O3 O 0.67103 0.06447 0.10128 1.00000
  O4 O 0.06006 0.68032 0.67000 1.00000
  O5 O 0.68032 0.06006 0.67000 1.00000
  O6 O 0.06447 0.67103 0.10128 1.00000
  O7 O 0.31094 0.31094 0.93589 1.00000
  O8 O 0.94476 0.94476 0.31459 1.00000
  O9 O 0.32897 0.93553 0.89872 1.00000
  O10 O 0.93994 0.31968 0.33000 1.00000
  O11 O 0.31968 0.93994 0.33000 1.00000
  O12 O 0.93553 0.32897 0.89872 1.00000
  O13 O 0.66617 0.66617 0.58277 1.00000
  O14 O 0.33383 0.33383 0.41723 1.00000

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