导航

HEAS Data Platform · 材料科学计算数据库

SmDy3(BO3)4

Alexandria ALEX

Alex-ID: agm011680780 · 空间群: P-1 (#2)

基础信息

化学式
SmDy3(BO3)4
Alex-ID
agm011680780
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
247.36
ų
晶胞参数 a
5.0313
Å
晶胞参数 b
6.3448
Å
晶胞参数 c
8.0994
Å
α 角
106.92
°
β 角
90.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy3(BO3)4
Sm
1.00 · 5.0%
Dy
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-3.5102
eV/atom
校正后总能量
-174.9474
eV
原始总能量
-166.5199
eV

电子结构

间接带隙
4.9894
eV
直接带隙
4.9894
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

DyBO3 SmBO3

计算时间

2024-05-01 23:05:58.278328

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: agm011680780).

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 agm011680780
data_agm011680780
_cell_length_a     5.03130
_cell_length_b     6.34479
_cell_length_c     8.09943
_cell_angle_alpha  106.92132
_cell_angle_beta   90.01701
_cell_angle_gamma  90.00004
_cell_volume       247.36033
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50041 0.00093 0.74652 1.00000
  B2 B 0.99950 0.50288 0.25163 1.00000
  B3 B 0.49959 0.99907 0.25348 1.00000
  B4 B 0.00050 0.49712 0.74837 1.00000
  O1 O 0.77593 0.00010 0.74411 1.00000
  O2 O 0.27595 0.49861 0.25017 1.00000
  O3 O 0.86268 0.63945 0.39102 1.00000
  O4 O 0.36763 0.14165 0.88562 1.00000
  O5 O 0.35859 0.86027 0.61182 1.00000
  O6 O 0.85893 0.36888 0.11291 1.00000
  O7 O 0.22407 0.99990 0.25589 1.00000
  O8 O 0.72405 0.50139 0.74983 1.00000
  O9 O 0.13732 0.36055 0.60898 1.00000
  O10 O 0.63237 0.85835 0.11438 1.00000
  O11 O 0.64141 0.13973 0.38818 1.00000
  O12 O 0.14107 0.63112 0.88709 1.00000
获取直接链接