Sc9Tl3O2

Alexandria ALEX

Alex-ID: agm005609093 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Sc9Tl3O2

Alex-ID

agm005609093

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

272.10

Å³

晶胞参数 a

6.3515

晶胞参数 b

6.3515

晶胞参数 c

7.7884

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sc9Tl3O2

9.00 · 64.3%

3.00 · 21.4%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0111

eV/atom

形成能

-1.1544

eV/atom

校正后总能量

-90.1608

原始总能量

-88.7562

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

13.7060

总磁矩

1.5087

μB

其他信息

原型 ID

A2B3C9_5_spg164

分解产物

Sc6Tl2O Sc3TlO

计算时间

2023-06-14 08:52:27.631953

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: agm005609093).

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 agm005609093
data_agm005609093
_cell_length_a     6.35148
_cell_length_b     6.35147
_cell_length_c     7.78838
_cell_angle_alpha  90.00019
_cell_angle_beta   89.99995
_cell_angle_gamma  120.00006
_cell_volume       272.09886
_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
  Sc1 Sc 0.16764 0.83236 0.66800 1.00000
  Sc2 Sc 0.16764 0.33529 0.66801 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.83236 0.66471 0.33199 1.00000
  Sc5 Sc 0.33528 0.16764 0.33200 1.00000
  Sc6 Sc 0.66472 0.83236 0.66800 1.00000
  Sc7 Sc 0.83236 0.16764 0.33200 1.00000
  Sc8 Sc 0.00000 0.50000 0.00000 1.00000
  Sc9 Sc 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.66683 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33333 0.66667 0.33317 1.00000
  O1 O 0.66667 0.33334 0.16115 1.00000
  O2 O 0.33333 0.66666 0.83885 1.00000

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