导航

HEAS Data Platform · 材料科学计算数据库

Rb4Tb3SmTe8

Alexandria ALEX

Alex-ID: agm004731246 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb4Tb3SmTe8
Alex-ID
agm004731246
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
615.78
ų
晶胞参数 a
9.1141
Å
晶胞参数 b
10.0484
Å
晶胞参数 c
9.1147
Å
α 角
116.98
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Tb3SmTe8
Rb
4.00 · 25.0%
Tb
3.00 · 18.8%
Sm
1.00 · 6.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.3927
eV/atom
校正后总能量
-69.9078
eV
原始总能量
-69.9078
eV

电子结构

间接带隙
1.3058
eV
直接带隙
1.3058
eV
费米能级态密度
-0.0006
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Rb3Tb(SmTe3)2 RbTbTe2

计算时间

2023-02-05 05:21:16.821448

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: agm004731246).

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 agm004731246
data_agm004731246
_cell_length_a     9.11415
_cell_length_b     10.04838
_cell_length_c     9.11466
_cell_angle_alpha  116.98137
_cell_angle_beta   119.99814
_cell_angle_gamma  90.00000
_cell_volume       615.77962
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23539 0.70108 0.96576 1.00000
  Te2 Te 0.23540 0.70108 0.47079 1.00000
  Te3 Te 0.26681 0.30049 0.53361 1.00000
  Te4 Te 0.73036 0.70108 0.96576 1.00000
  Te5 Te 0.26964 0.29892 0.03424 1.00000
  Te6 Te 0.73319 0.69951 0.46639 1.00000
  Te7 Te 0.76460 0.29892 0.52921 1.00000
  Te8 Te 0.76461 0.29892 0.03424 1.00000
获取直接链接