RbTl3Te2

Alexandria ALEX

Alex-ID: agm018575149 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

RbTl3Te2

Alex-ID

agm018575149

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

942.73

Å³

晶胞参数 a

5.2140

晶胞参数 b

9.5973

晶胞参数 c

18.8392

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

RbTl3Te2

4.00 · 16.7%

12.00 · 50.0%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0225

eV/atom

形成能

-0.4672

eV/atom

校正后总能量

-68.6116

原始总能量

-68.6116

电子结构

间接带隙

0.5604

直接带隙

0.7467

费米能级态密度

-0.1102

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1824_spg62

分解产物

RbTlTe Tl2Te

计算时间

2025-04-15 09:31:51

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: agm018575149).

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 agm018575149
data_agm018575149
_cell_length_a     5.21404
_cell_length_b     9.59734
_cell_length_c     18.83920
_cell_angle_alpha  90.00156
_cell_angle_beta   90.00151
_cell_angle_gamma  89.99863
_cell_volume       942.73193
_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 0.75006 0.65594 0.92708 1.00000
  Rb2 Rb 0.74963 0.15569 0.57299 1.00000
  Rb3 Rb 0.25037 0.84431 0.42701 1.00000
  Rb4 Rb 0.24994 0.34406 0.07292 1.00000
  Tl1 Tl 0.74952 0.50430 0.41452 1.00000
  Tl2 Tl 0.75030 0.00466 0.08583 1.00000
  Tl3 Tl 0.74990 0.62336 0.14385 1.00000
  Tl4 Tl 0.74984 0.12324 0.35581 1.00000
  Tl5 Tl 0.75030 0.54473 0.71515 1.00000
  Tl6 Tl 0.74960 0.04546 0.78463 1.00000
  Tl7 Tl 0.25040 0.95454 0.21537 1.00000
  Tl8 Tl 0.24970 0.45527 0.28485 1.00000
  Tl9 Tl 0.25016 0.87676 0.64419 1.00000
  Tl10 Tl 0.25010 0.37664 0.85615 1.00000
  Tl11 Tl 0.24970 0.99534 0.91417 1.00000
  Tl12 Tl 0.25048 0.49570 0.58548 1.00000
  Te1 Te 0.75026 0.78447 0.28639 1.00000
  Te2 Te 0.75015 0.28547 0.21362 1.00000
  Te3 Te 0.75073 0.71966 0.55631 1.00000
  Te4 Te 0.74963 0.21885 0.94358 1.00000
  Te5 Te 0.25037 0.78115 0.05642 1.00000
  Te6 Te 0.24927 0.28034 0.44369 1.00000
  Te7 Te 0.24985 0.71453 0.78638 1.00000
  Te8 Te 0.24974 0.21553 0.71361 1.00000

获取直接链接