Rb(Sc3Te4)4

Alexandria ALEX

Alex-ID: agm017885639 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb(Sc3Te4)4

Alex-ID

agm017885639

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

912.85

Å³

晶胞参数 a

8.3697

晶胞参数 b

11.2230

晶胞参数 c

11.9766

α 角

117.94

β 角

110.45

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb(Sc3Te4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0031

eV/atom

形成能

-1.2324

eV/atom

校正后总能量

-162.9533

原始总能量

-162.9533

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

22.6264

总磁矩

2.5208

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

Rb(Sc3Te4)2 Sc3Te4

计算时间

2024-12-29 23:00:14

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: agm017885639).

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 agm017885639
data_agm017885639
_cell_length_a     8.36970
_cell_length_b     11.22297
_cell_length_c     11.97655
_cell_angle_alpha  117.93735
_cell_angle_beta   110.45344
_cell_angle_gamma  89.99514
_cell_volume       912.85207
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.69208 0.64931 0.13606 1.00000
  Sc2 Sc 0.19322 0.64817 0.13582 1.00000
  Sc3 Sc 0.88243 0.86454 0.51209 1.00000
  Sc4 Sc 0.37985 0.86375 0.51362 1.00000
  Sc5 Sc 0.79856 0.48669 0.35031 1.00000
  Sc6 Sc 0.30215 0.48765 0.35223 1.00000
  Sc7 Sc 0.80678 0.35183 0.86418 1.00000
  Sc8 Sc 0.30792 0.35069 0.86394 1.00000
  Sc9 Sc 0.62015 0.13625 0.48638 1.00000
  Sc10 Sc 0.11757 0.13546 0.48791 1.00000
  Sc11 Sc 0.69785 0.51235 0.64777 1.00000
  Sc12 Sc 0.20144 0.51331 0.64969 1.00000
  Te1 Te 0.27960 0.95359 0.30845 1.00000
  Te2 Te 0.77875 0.95364 0.30667 1.00000
  Te3 Te 0.44846 0.69303 0.64686 1.00000
  Te4 Te 0.94824 0.69171 0.64513 1.00000
  Te5 Te 0.14866 0.35378 0.04643 1.00000
  Te6 Te 0.64861 0.35429 0.04635 1.00000
  Te7 Te 0.22125 0.04636 0.69333 1.00000
  Te8 Te 0.72040 0.04641 0.69155 1.00000
  Te9 Te 0.05176 0.30829 0.35487 1.00000
  Te10 Te 0.55154 0.30697 0.35314 1.00000
  Te11 Te 0.35139 0.64571 0.95365 1.00000
  Te12 Te 0.85134 0.64622 0.95357 1.00000
  Te13 Te 0.45836 0.33253 0.66612 1.00000
  Te14 Te 0.95865 0.33405 0.66711 1.00000
  Te15 Te 0.04135 0.66595 0.33289 1.00000
  Te16 Te 0.54164 0.66747 0.33388 1.00000

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