Rb3GaTe3

Alexandria ALEX

Alex-ID: agm071242718 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Rb3GaTe3

Alex-ID

agm071242718

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,711.44

Å³

晶胞参数 a

13.9444

晶胞参数 b

13.9444

晶胞参数 c

13.9444

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3GaTe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1856

eV/atom

形成能

-0.7049

eV/atom

校正后总能量

-81.1658

原始总能量

-81.1658

电子结构

间接带隙

2.0282

直接带隙

2.0307

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2855_spg212

分解产物

Rb3GaTe3

计算时间

2024-08-16 08:17:43.791576

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: agm071242718).

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 agm071242718
data_agm071242718
_cell_length_a     13.94441
_cell_length_b     13.94441
_cell_length_c     13.94441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2711.44045
_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 0.62500 0.23679 0.01321 1.00000
  Rb2 Rb 0.87500 0.76321 0.51321 1.00000
  Rb3 Rb 0.37500 0.73679 0.48679 1.00000
  Rb4 Rb 0.12500 0.26321 0.98679 1.00000
  Rb5 Rb 0.01321 0.62500 0.23679 1.00000
  Rb6 Rb 0.51321 0.87500 0.76321 1.00000
  Rb7 Rb 0.48679 0.37500 0.73679 1.00000
  Rb8 Rb 0.98679 0.12500 0.26321 1.00000
  Rb9 Rb 0.23679 0.01321 0.62500 1.00000
  Rb10 Rb 0.76321 0.51321 0.87500 1.00000
  Rb11 Rb 0.73679 0.48679 0.37500 1.00000
  Rb12 Rb 0.26321 0.98679 0.12500 1.00000
  Ga1 Ga 0.62500 0.62500 0.62500 1.00000
  Ga2 Ga 0.87500 0.37500 0.12500 1.00000
  Ga3 Ga 0.37500 0.12500 0.87500 1.00000
  Ga4 Ga 0.12500 0.87500 0.37500 1.00000
  Te1 Te 0.62500 0.75471 0.49529 1.00000
  Te2 Te 0.87500 0.24529 0.99529 1.00000
  Te3 Te 0.37500 0.25471 0.00471 1.00000
  Te4 Te 0.12500 0.74529 0.50471 1.00000
  Te5 Te 0.49529 0.62500 0.75471 1.00000
  Te6 Te 0.99529 0.87500 0.24529 1.00000
  Te7 Te 0.00471 0.37500 0.25471 1.00000
  Te8 Te 0.50471 0.12500 0.74529 1.00000
  Te9 Te 0.75471 0.49529 0.62500 1.00000
  Te10 Te 0.24529 0.99529 0.87500 1.00000
  Te11 Te 0.25471 0.00471 0.37500 1.00000
  Te12 Te 0.74529 0.50471 0.12500 1.00000

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