导航

HEAS Data Platform · 材料科学计算数据库

Sr2Th(BO3)2

Alexandria ALEX

Alex-ID: agm002254697 · 空间群: Cm (#8)

基础信息

化学式
Sr2Th(BO3)2
Alex-ID
agm002254697
元素数
4
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
149.54
ų
晶胞参数 a
5.1106
Å
晶胞参数 b
5.3624
Å
晶胞参数 c
6.8016
Å
α 角
87.86
°
β 角
112.07
°
γ 角
118.46
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Th(BO3)2
Sr
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%
Th
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2581
eV/atom
形成能
-3.1106
eV/atom
校正后总能量
-88.1218
eV
原始总能量
-83.9080
eV

电子结构

间接带隙
1.3084
eV
直接带隙
1.3494
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

Sr2B2O5 Sr3(BO3)2 SrB6 ThO2

计算时间

2018-10-22 10:31:47

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: agm002254697).

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 agm002254697
data_agm002254697
_cell_length_a     5.11059
_cell_length_b     5.36241
_cell_length_c     6.80155
_cell_angle_alpha  87.86485
_cell_angle_beta   112.07443
_cell_angle_gamma  118.45777
_cell_volume       149.54321
_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
  Sr1 Sr 0.47963 0.27414 0.68521 1.00000
  Sr2 Sr 0.54274 0.73943 0.34604 1.00000
  B1 B 0.20631 0.66088 0.75175 1.00000
  B2 B 0.74618 0.29327 0.19900 1.00000
  O1 O 0.12121 0.40466 0.83764 1.00000
  O2 O 0.53583 0.23945 0.31387 1.00000
  O3 O 0.99705 0.77297 0.69612 1.00000
  O4 O 0.86707 0.59182 0.14224 1.00000
  O5 O 0.01760 0.23943 0.31390 1.00000
  O6 O 0.47192 0.77303 0.69605 1.00000
  Th1 Th 0.01447 0.01093 0.01802 1.00000
获取直接链接