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Ba2ScBe2O6

Alexandria ALEX

Alex-ID: agm004572097 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba2ScBe2O6
Alex-ID
agm004572097
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
150.57
ų
晶胞参数 a
5.6113
Å
晶胞参数 b
5.6113
Å
晶胞参数 c
6.4022
Å
α 角
64.01
°
β 角
64.01
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2ScBe2O6
Ba
2.00 · 18.2%
Sc
1.00 · 9.1%
Be
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-3.0818
eV/atom
校正后总能量
-81.2786
eV
原始总能量
-77.0649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
8.0304
总磁矩
0.9741
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Ba2BeO3 Ba3Sc2O6 BaO3 BeO

计算时间

2022-06-23 07:03:27.405694

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: agm004572097).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004572097
data_agm004572097
_cell_length_a     5.61130
_cell_length_b     5.61130
_cell_length_c     6.40218
_cell_angle_alpha  64.00880
_cell_angle_beta   64.00880
_cell_angle_gamma  60.00000
_cell_volume       150.57499
_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 0.77541 0.77541 0.67376 1.00000
  Ba2 Ba 0.22459 0.22459 0.32624 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.41547 0.41547 0.75359 1.00000
  Be2 Be 0.58453 0.58453 0.24641 1.00000
  O1 O 0.74823 0.74823 0.23192 1.00000
  O2 O 0.27162 0.74823 0.23192 1.00000
  O3 O 0.74823 0.27162 0.23192 1.00000
  O4 O 0.25177 0.72838 0.76808 1.00000
  O5 O 0.72838 0.25177 0.76808 1.00000
  O6 O 0.25177 0.25177 0.76808 1.00000
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