导航

HEAS Data Platform · 材料科学计算数据库

Rb2Y4Cu4Te9

Alexandria ALEX

Alex-ID: agm009586165 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Y4Cu4Te9
Alex-ID
agm009586165
元素数
4
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
572.03
ų
晶胞参数 a
8.0511
Å
晶胞参数 b
8.0511
Å
晶胞参数 c
17.6788
Å
α 角
72.31
°
β 角
72.31
°
γ 角
31.74
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Y4Cu4Te9
Rb
2.00 · 10.5%
Y
4.00 · 21.1%
Cu
4.00 · 21.1%
Te
9.00 · 47.4%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.9621
eV/atom
校正后总能量
-90.9826
eV
原始总能量
-90.9826
eV

电子结构

间接带隙
0.3740
eV
直接带隙
0.6119
eV
费米能级态密度
0.1094
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C4D9_0_spg5

分解产物

RbY3Te5 RbYTe2 Cu CuTe

计算时间

2024-04-21 18:26:44.157997

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: agm009586165).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009586165
data_agm009586165
_cell_length_a     8.05107
_cell_length_b     8.05107
_cell_length_c     17.67879
_cell_angle_alpha  72.31346
_cell_angle_beta   72.31346
_cell_angle_gamma  31.74352
_cell_volume       572.03364
_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 0.03366 0.03366 0.72652 1.00000
  Rb2 Rb 0.96634 0.96634 0.27348 1.00000
  Y1 Y 0.22729 0.22729 0.90024 1.00000
  Y2 Y 0.34571 0.34571 0.55667 1.00000
  Y3 Y 0.65429 0.65429 0.44333 1.00000
  Y4 Y 0.77271 0.77271 0.09976 1.00000
  Cu1 Cu 0.42049 0.42049 0.97574 1.00000
  Cu2 Cu 0.75348 0.75348 0.73705 1.00000
  Cu3 Cu 0.24652 0.24652 0.26295 1.00000
  Cu4 Cu 0.57951 0.57951 0.02426 1.00000
  Te1 Te 0.86538 0.86538 0.92056 1.00000
  Te2 Te 0.60154 0.60154 0.87121 1.00000
  Te3 Te 0.34939 0.34939 0.72652 1.00000
  Te4 Te 0.70160 0.70160 0.60376 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.29840 0.29840 0.39624 1.00000
  Te7 Te 0.65061 0.65061 0.27348 1.00000
  Te8 Te 0.39846 0.39846 0.12879 1.00000
  Te9 Te 0.13462 0.13462 0.07944 1.00000
获取直接链接