Rb(Sc3Se4)4

Alexandria ALEX

Alex-ID: agm017945201 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Rb(Sc3Se4)4

Alex-ID

agm017945201

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

1,493.97

Å³

晶胞参数 a

10.5221

晶胞参数 b

10.5221

晶胞参数 c

15.5815

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

Rb(Sc3Se4)4

2.00 · 3.4%

24.00 · 41.4%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0293

eV/atom

形成能

-1.6715

eV/atom

校正后总能量

-362.5391

原始总能量

-362.5391

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

41.5963

总磁矩

3.8608

μB

其他信息

原型 ID

AB12C16_105_spg174

分解产物

RbSc3Se5 Sc5Se6 Sc3Se4

计算时间

2025-02-28 20:04:42

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: agm017945201).

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 agm017945201
data_agm017945201
_cell_length_a     10.52208
_cell_length_b     10.52208
_cell_length_c     15.58148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1493.97227
_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 0.66667 0.33333 0.74430 1.00000
  Rb2 Rb 0.66667 0.33333 0.25570 1.00000
  Sc1 Sc 0.52879 0.84931 0.25005 1.00000
  Sc2 Sc 0.52953 0.85269 0.00000 1.00000
  Sc3 Sc 0.52879 0.84931 0.74995 1.00000
  Sc4 Sc 0.52948 0.85254 0.50000 1.00000
  Sc5 Sc 0.15069 0.67948 0.25005 1.00000
  Sc6 Sc 0.14746 0.67694 0.50000 1.00000
  Sc7 Sc 0.14731 0.67684 0.00000 1.00000
  Sc8 Sc 0.15069 0.67948 0.74995 1.00000
  Sc9 Sc 0.32052 0.47121 0.25005 1.00000
  Sc10 Sc 0.32306 0.47052 0.50000 1.00000
  Sc11 Sc 0.32316 0.47047 0.00000 1.00000
  Sc12 Sc 0.32052 0.47121 0.74995 1.00000
  Sc13 Sc 0.01245 0.19574 0.12484 1.00000
  Sc14 Sc 0.01245 0.19574 0.87516 1.00000
  Sc15 Sc 0.01276 0.19575 0.62478 1.00000
  Sc16 Sc 0.01276 0.19575 0.37522 1.00000
  Sc17 Sc 0.18329 0.98755 0.12484 1.00000
  Sc18 Sc 0.18329 0.98755 0.87516 1.00000
  Sc19 Sc 0.18299 0.98724 0.62478 1.00000
  Sc20 Sc 0.18299 0.98724 0.37522 1.00000
  Sc21 Sc 0.80426 0.81671 0.12484 1.00000
  Sc22 Sc 0.80426 0.81671 0.87516 1.00000
  Sc23 Sc 0.80425 0.81701 0.62478 1.00000
  Sc24 Sc 0.80425 0.81701 0.37522 1.00000
  Se1 Se 0.35227 0.97225 0.25005 1.00000
  Se2 Se 0.34958 0.96984 0.00000 1.00000
  Se3 Se 0.35227 0.97225 0.74995 1.00000
  Se4 Se 0.34970 0.97002 0.50000 1.00000
  Se5 Se 0.61998 0.64773 0.25005 1.00000
  Se6 Se 0.62026 0.65042 0.00000 1.00000
  Se7 Se 0.61998 0.64773 0.74995 1.00000
  Se8 Se 0.62032 0.65030 0.50000 1.00000
  Se9 Se 0.33333 0.66667 0.12485 1.00000
  Se10 Se 0.33333 0.66667 0.62480 1.00000
  Se11 Se 0.33333 0.66667 0.87515 1.00000
  Se12 Se 0.33333 0.66667 0.37520 1.00000
  Se13 Se 0.30639 0.28665 0.12560 1.00000
  Se14 Se 0.30639 0.28665 0.87440 1.00000
  Se15 Se 0.30677 0.28666 0.62553 1.00000
  Se16 Se 0.30677 0.28666 0.37447 1.00000
  Se17 Se 0.02775 0.38002 0.25005 1.00000
  Se18 Se 0.02775 0.38002 0.74995 1.00000
  Se19 Se 0.03016 0.37974 0.00000 1.00000
  Se20 Se 0.02998 0.37968 0.50000 1.00000
  Se21 Se 0.00000 0.00000 0.00000 1.00000
  Se22 Se 0.00000 0.00000 0.25004 1.00000
  Se23 Se 0.00000 0.00000 0.50000 1.00000
  Se24 Se 0.00000 0.00000 0.74996 1.00000
  Se25 Se 0.71335 0.01974 0.12560 1.00000
  Se26 Se 0.71335 0.01974 0.87440 1.00000
  Se27 Se 0.71334 0.02011 0.62553 1.00000
  Se28 Se 0.71334 0.02011 0.37447 1.00000
  Se29 Se 0.98026 0.69361 0.12560 1.00000
  Se30 Se 0.98026 0.69361 0.87440 1.00000
  Se31 Se 0.97989 0.69323 0.62553 1.00000
  Se32 Se 0.97989 0.69323 0.37447 1.00000

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