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BeSO8

Alexandria ALEX

Alex-ID: agm005526328 · 空间群: I-4c2 (#120)

基础信息

化学式
BeSO8
Alex-ID
agm005526328
元素数
3
位点数
20
空间群
I-4c2 (#120)
晶系
tetragonal
体积
334.07
ų
晶胞参数 a
8.4390
Å
晶胞参数 b
8.4390
Å
晶胞参数 c
8.4390
Å
α 角
131.08
°
β 角
131.08
°
γ 角
71.68
°

组成

元素组成(原子分数)
组成信息
化学式
BeSO8
Be
2.00 · 10.0%
S
2.00 · 10.0%
O
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.4687
eV/atom
形成能
-1.1397
eV/atom
校正后总能量
-117.8329
eV
原始总能量
-105.2693
eV

电子结构

间接带隙
0.0816
eV
直接带隙
0.1064
eV
费米能级态密度
12.2759
总磁矩
8.0156
μB

其他信息

原型 ID

ABC8_32_spg120

分解产物

BeSO4 SO12 BeO

计算时间

2023-11-03 17:32:03

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: agm005526328).

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 agm005526328
data_agm005526328
_cell_length_a     8.43901
_cell_length_b     8.43901
_cell_length_c     8.43901
_cell_angle_alpha  131.08366
_cell_angle_beta   131.08366
_cell_angle_gamma  71.68019
_cell_volume       334.06513
_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
  Be1 Be 0.25000 0.25000 0.00000 1.00000
  Be2 Be 0.75000 0.75000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  O1 O 0.94750 0.61512 0.68375 1.00000
  O2 O 0.93137 0.26375 0.31625 1.00000
  O3 O 0.43137 0.11512 0.66762 1.00000
  O4 O 0.44750 0.76375 0.33238 1.00000
  O5 O 0.38488 0.06863 0.33238 1.00000
  O6 O 0.73625 0.05250 0.66762 1.00000
  O7 O 0.88488 0.55250 0.31625 1.00000
  O8 O 0.23625 0.56863 0.68375 1.00000
  O9 O 0.48132 0.37205 0.29246 1.00000
  O10 O 0.07958 0.18886 0.70754 1.00000
  O11 O 0.57958 0.87205 0.89072 1.00000
  O12 O 0.98132 0.68886 0.10928 1.00000
  O13 O 0.62795 0.92042 0.10928 1.00000
  O14 O 0.81114 0.51868 0.89072 1.00000
  O15 O 0.12795 0.01868 0.70754 1.00000
  O16 O 0.31114 0.42042 0.29246 1.00000
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