导航

HEAS Data Platform · 材料科学计算数据库

RbTl2PtAu

Alexandria ALEX

Alex-ID: agm001661829 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
RbTl2PtAu
Alex-ID
agm001661829
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
179.49
ų
晶胞参数 a
5.2966
Å
晶胞参数 b
5.2966
Å
晶胞参数 c
6.3980
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
RbTl2PtAu
Tl
2.00 · 40.0%
Au
1.00 · 20.0%
Rb
1.00 · 20.0%
Pt
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.2068
eV/atom
形成能
0.0094
eV/atom
校正后总能量
-15.0184
eV
原始总能量
-15.0184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0522
eV
费米能级态密度
1.3114
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Rb2TlAu3 RbTl5Pt3

计算时间

2020-03-17 12:13:19

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: agm001661829).

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 agm001661829
data_agm001661829
_cell_length_a     5.29657
_cell_length_b     5.29657
_cell_length_c     6.39796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.48607
_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
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
获取直接链接