导航

HEAS Data Platform · 材料科学计算数据库

Rb2(HfS2)3

Alexandria ALEX

Alex-ID: agm005602574 · 空间群: C2/m (#12)

基础信息

化学式
Rb2(HfS2)3
Alex-ID
agm005602574
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
277.85
ų
晶胞参数 a
6.3438
Å
晶胞参数 b
6.3434
Å
晶胞参数 c
8.2484
Å
α 角
82.63
°
β 角
75.14
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2(HfS2)3
Rb
2.00 · 18.2%
Hf
3.00 · 27.3%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-1.9151
eV/atom
校正后总能量
-77.6265
eV
原始总能量
-73.6458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
5.6261
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

Rb2HfS3 Rb(HfS2)2 HfS

计算时间

2023-06-12 23:55:40.471985

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: agm005602574).

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 agm005602574
data_agm005602574
_cell_length_a     6.34383
_cell_length_b     6.34343
_cell_length_c     8.24843
_cell_angle_alpha  82.63448
_cell_angle_beta   75.14453
_cell_angle_gamma  59.99795
_cell_volume       277.84613
_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 0.16669 0.66663 0.50000 1.00000
  Rb2 Rb 0.83331 0.33337 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.33317 0.33366 0.00000 1.00000
  Hf3 Hf 0.66683 0.66634 1.00000 1.00000
  S1 S 0.39538 0.66862 0.81388 1.00000
  S2 S 0.72678 0.00000 0.81373 1.00000
  S3 S 0.06400 0.33138 0.81388 1.00000
  S4 S 0.27322 1.00000 0.18627 1.00000
  S5 S 0.60462 0.33138 0.18612 1.00000
  S6 S 0.93600 0.66862 0.18612 1.00000
获取直接链接