导航

HEAS Data Platform · 材料科学计算数据库

RbTl3As

Alexandria ALEX

Alex-ID: agm005804644 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
RbTl3As
Alex-ID
agm005804644
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
702.76
ų
晶胞参数 a
4.3418
Å
晶胞参数 b
11.0220
Å
晶胞参数 c
14.6851
Å
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
RbTl3As
Rb
4.00 · 20.0%
Tl
12.00 · 60.0%
As
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
-0.1300
eV/atom
校正后总能量
-53.4632
eV
原始总能量
-53.4632
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
5.1904
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5539_spg62

分解产物

Tl RbAs

计算时间

2023-07-02 21:29:18.173050

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: agm005804644).

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 agm005804644
data_agm005804644
_cell_length_a     4.34178
_cell_length_b     11.02203
_cell_length_c     14.68509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.75806
_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 0.75000 0.79105 0.99366 1.00000
  Rb2 Rb 0.25000 0.70895 0.49366 1.00000
  Rb3 Rb 0.75000 0.29105 0.50634 1.00000
  Rb4 Rb 0.25000 0.20895 0.00634 1.00000
  Tl1 Tl 0.25000 0.53983 0.10629 1.00000
  Tl2 Tl 0.75000 0.46017 0.89371 1.00000
  Tl3 Tl 0.25000 0.03983 0.39371 1.00000
  Tl4 Tl 0.75000 0.96017 0.60629 1.00000
  Tl5 Tl 0.25000 0.43984 0.69092 1.00000
  Tl6 Tl 0.75000 0.06016 0.19092 1.00000
  Tl7 Tl 0.25000 0.93984 0.80908 1.00000
  Tl8 Tl 0.75000 0.68291 0.71120 1.00000
  Tl9 Tl 0.25000 0.31709 0.28880 1.00000
  Tl10 Tl 0.75000 0.18291 0.78880 1.00000
  Tl11 Tl 0.75000 0.56016 0.30908 1.00000
  Tl12 Tl 0.25000 0.81709 0.21120 1.00000
  As1 As 0.25000 0.13321 0.65674 1.00000
  As2 As 0.25000 0.63321 0.84326 1.00000
  As3 As 0.75000 0.36679 0.15674 1.00000
  As4 As 0.75000 0.86679 0.34326 1.00000
获取直接链接