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Rb3U3SbTe8

Alexandria ALEX

Alex-ID: agm004697693 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb3U3SbTe8
Alex-ID
agm004697693
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
614.74
ų
晶胞参数 a
9.0474
Å
晶胞参数 b
9.0492
Å
晶胞参数 c
10.1235
Å
α 角
116.55
°
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
Rb3U3SbTe8
Rb
3.00 · 20.0%
U
3.00 · 20.0%
Sb
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
-0.7266
eV/atom
校正后总能量
-76.9223
eV
原始总能量
-76.9223
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
10.6711
总磁矩
8.0004
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

RbU2Te5 Rb2UTe3 Sb

计算时间

2023-02-12 20:32:56.579026

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: agm004697693).

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 agm004697693
data_agm004697693
_cell_length_a     9.04743
_cell_length_b     9.04919
_cell_length_c     10.12345
_cell_angle_alpha  116.55310
_cell_angle_beta   90.00451
_cell_angle_gamma  120.00120
_cell_volume       614.73809
_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
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26643 0.53286 0.29933 1.00000
  Te2 Te 0.73357 0.46714 0.70067 1.00000
  Te3 Te 0.76649 0.53309 0.30263 1.00000
  Te4 Te 0.23351 0.46691 0.69737 1.00000
  Te5 Te 0.76652 0.03605 0.30269 1.00000
  Te6 Te 0.23348 0.96395 0.69731 1.00000
  Te7 Te 0.26946 0.03607 0.30269 1.00000
  Te8 Te 0.73054 0.96393 0.69731 1.00000
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