导航

HEAS Data Platform · 材料科学计算数据库

Rb2SnHgSb

Alexandria ALEX

Alex-ID: agm005001663 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Rb2SnHgSb
Alex-ID
agm005001663
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
468.41
ų
晶胞参数 a
4.5327
Å
晶胞参数 b
10.5023
Å
晶胞参数 c
11.3722
Å
α 角
120.09
°
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
Rb2SnHgSb
Rb
4.00 · 40.0%
Sn
2.00 · 20.0%
Hg
2.00 · 20.0%
Sb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.2650
eV/atom
校正后总能量
-23.4926
eV
原始总能量
-23.4926
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8922
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1576_spg11

分解产物

Rb4HgSb2 RbHg2 Rb4Sn21Hg2 RbHgSb

计算时间

2022-07-05 01:55:57.197718

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: agm005001663).

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 agm005001663
data_agm005001663
_cell_length_a     4.53268
_cell_length_b     10.50227
_cell_length_c     11.37220
_cell_angle_alpha  120.08798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.41156
_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 0.71994 0.60411 1.00000
  Rb2 Rb 0.75000 0.73710 0.12044 1.00000
  Rb3 Rb 0.25000 0.28006 0.39589 1.00000
  Rb4 Rb 0.25000 0.26290 0.87956 1.00000
  Sn1 Sn 0.25000 0.59223 0.81527 1.00000
  Sn2 Sn 0.75000 0.40777 0.18473 1.00000
  Hg1 Hg 0.25000 0.91278 0.90713 1.00000
  Hg2 Hg 0.75000 0.08722 0.09287 1.00000
  Sb1 Sb 0.25000 0.60110 0.30739 1.00000
  Sb2 Sb 0.75000 0.39890 0.69261 1.00000
获取直接链接