Sm3Sc(BO3)4

Alexandria ALEX

Alex-ID: agm011664592 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm3Sc(BO3)4

Alex-ID

agm011664592

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

246.25

Å³

晶胞参数 a

5.0174

晶胞参数 b

6.3308

晶胞参数 c

8.1077

α 角

72.98

β 角

89.86

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm3Sc(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0413

eV/atom

形成能

-3.4482

eV/atom

校正后总能量

-175.6746

原始总能量

-167.2471

电子结构

间接带隙

4.2984

直接带隙

4.3243

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

SmSc3(BO3)4 SmBO3

计算时间

2024-04-21 08:38:19.014997

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: agm011664592).

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 agm011664592
data_agm011664592
_cell_length_a     5.01735
_cell_length_b     6.33078
_cell_length_c     8.10769
_cell_angle_alpha  72.97871
_cell_angle_beta   89.85955
_cell_angle_gamma  89.99703
_cell_volume       246.24859
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50142 0.00292 0.76290 1.00000
  B2 B 0.99880 0.51023 0.24390 1.00000
  B3 B 0.49858 0.99708 0.23710 1.00000
  B4 B 0.00120 0.48977 0.75610 1.00000
  O1 O 0.22341 0.99918 0.76974 1.00000
  O2 O 0.72422 0.49627 0.24982 1.00000
  O3 O 0.14278 0.36693 0.37605 1.00000
  O4 O 0.65593 0.87421 0.89693 1.00000
  O5 O 0.62637 0.13152 0.61408 1.00000
  O6 O 0.12832 0.66058 0.10807 1.00000
  O7 O 0.77659 0.00082 0.23026 1.00000
  O8 O 0.27578 0.50373 0.75018 1.00000
  O9 O 0.85722 0.63307 0.62395 1.00000
  O10 O 0.34407 0.12579 0.10307 1.00000
  O11 O 0.37363 0.86848 0.38592 1.00000
  O12 O 0.87168 0.33942 0.89193 1.00000

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