Ba3Sc2O7

Alexandria ALEX

Alex-ID: agm002175657 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ba3Sc2O7

Alex-ID

agm002175657

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

194.94

Å³

晶胞参数 a

4.2153

晶胞参数 b

4.2153

晶胞参数 c

11.3697

α 角

100.69

β 角

100.69

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sc2O7

2.00 · 16.7%

3.00 · 25.0%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.0274

eV/atom

形成能

-3.1669

eV/atom

校正后总能量

-91.1415

原始总能量

-86.2255

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

8.3975

总磁矩

2.0002

μB

其他信息

原型 ID

A2B3C7_1_spg139

分解产物

Ba3Sc4O9 BaO3 Ba3Sc2O6

计算时间

2018-06-16 09:19:12

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: agm002175657).

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 agm002175657
data_agm002175657
_cell_length_a     4.21525
_cell_length_b     4.21525
_cell_length_c     11.36969
_cell_angle_alpha  100.69127
_cell_angle_beta   100.69127
_cell_angle_gamma  90.00250
_cell_volume       194.94374
_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
  Sc1 Sc 0.40336 0.40336 0.80672 1.00000
  Sc2 Sc 0.59664 0.59664 0.19328 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.18313 0.18313 0.36628 1.00000
  Ba3 Ba 0.81687 0.81687 0.63372 1.00000
  O1 O 0.90383 0.40380 0.80760 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.30600 0.30600 0.61198 1.00000
  O4 O 0.59620 0.09617 0.19240 1.00000
  O5 O 0.40380 0.90383 0.80760 1.00000
  O6 O 0.69400 0.69400 0.38802 1.00000
  O7 O 0.09617 0.59620 0.19240 1.00000

获取直接链接