Na3Sc2(BO3)3

Alexandria ALEX

Alex-ID: agm003242552 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Na3Sc2(BO3)3

Alex-ID

agm003242552

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

437.77

Å³

晶胞参数 a

8.3763

晶胞参数 b

8.3763

晶胞参数 c

8.3763

α 角

62.40

β 角

62.40

γ 角

62.40

组成

元素组成（原子分数）

组成信息

化学式

Na3Sc2(BO3)3

6.00 · 17.6%

4.00 · 11.8%

6.00 · 17.6%

18.00 · 52.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0220

eV/atom

校正后总能量

-265.2996

原始总能量

-252.6583

电子结构

间接带隙

3.7475

直接带隙

3.7475

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D9_13_spg167

分解产物

Na3Sc2(BO3)3

计算时间

2021-12-26 11:37:19.470706

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: agm003242552).

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 agm003242552
data_agm003242552
_cell_length_a     8.37629
_cell_length_b     8.37629
_cell_length_c     8.37629
_cell_angle_alpha  62.39523
_cell_angle_beta   62.39523
_cell_angle_gamma  62.39523
_cell_volume       437.76635
_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
  Na1 Na 0.58325 0.91675 0.25000 1.00000
  Na2 Na 0.41675 0.08325 0.75000 1.00000
  Na3 Na 0.25000 0.58325 0.91675 1.00000
  Na4 Na 0.08325 0.75000 0.41675 1.00000
  Na5 Na 0.91675 0.25000 0.58325 1.00000
  Na6 Na 0.75000 0.41675 0.08325 1.00000
  Sc1 Sc 0.82798 0.82798 0.82798 1.00000
  Sc2 Sc 0.17202 0.17202 0.17202 1.00000
  Sc3 Sc 0.67202 0.67202 0.67202 1.00000
  Sc4 Sc 0.32798 0.32798 0.32798 1.00000
  B1 B 0.91015 0.58985 0.25000 1.00000
  B2 B 0.25000 0.91015 0.58985 1.00000
  B3 B 0.08985 0.41015 0.75000 1.00000
  B4 B 0.41015 0.75000 0.08985 1.00000
  B5 B 0.58985 0.25000 0.91015 1.00000
  B6 B 0.75000 0.08985 0.41015 1.00000
  O1 O 0.90592 0.15271 0.31350 1.00000
  O2 O 0.40592 0.81350 0.65271 1.00000
  O3 O 0.09408 0.84729 0.68650 1.00000
  O4 O 0.31350 0.90592 0.15271 1.00000
  O5 O 0.81350 0.65271 0.40592 1.00000
  O6 O 0.57061 0.75000 0.92939 1.00000
  O7 O 0.34729 0.59408 0.18650 1.00000
  O8 O 0.42939 0.25000 0.07061 1.00000
  O9 O 0.18650 0.34729 0.59408 1.00000
  O10 O 0.15271 0.31350 0.90592 1.00000
  O11 O 0.59408 0.18650 0.34729 1.00000
  O12 O 0.84729 0.68650 0.09408 1.00000
  O13 O 0.92939 0.57061 0.75000 1.00000
  O14 O 0.65271 0.40592 0.81350 1.00000
  O15 O 0.25000 0.07061 0.42939 1.00000
  O16 O 0.07061 0.42939 0.25000 1.00000
  O17 O 0.68650 0.09408 0.84729 1.00000
  O18 O 0.75000 0.92939 0.57061 1.00000

获取直接链接