导航

HEAS Data Platform · 材料科学计算数据库

Rb2La2TiS6

Alexandria ALEX

Alex-ID: agm004580328 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2La2TiS6
Alex-ID
agm004580328
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
334.41
ų
晶胞参数 a
6.9946
Å
晶胞参数 b
6.9946
Å
晶胞参数 c
8.1646
Å
α 角
98.51
°
β 角
98.51
°
γ 角
118.94
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2La2TiS6
Rb
2.00 · 18.2%
La
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-2.0367
eV/atom
校正后总能量
-66.8534
eV
原始总能量
-62.8726
eV

电子结构

间接带隙
1.5486
eV
直接带隙
1.5486
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

RbLaTiS4 RbLaS2

计算时间

2022-06-25 02:39:33.979517

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: agm004580328).

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 agm004580328
data_agm004580328
_cell_length_a     6.99464
_cell_length_b     6.99464
_cell_length_c     8.16460
_cell_angle_alpha  98.51303
_cell_angle_beta   98.51303
_cell_angle_gamma  118.93631
_cell_volume       334.41392
_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 0.82945 0.17055 0.00000 1.00000
  Rb2 Rb 0.17055 0.82945 0.00000 1.00000
  La1 La 0.33392 0.66608 0.50000 1.00000
  La2 La 0.66608 0.33392 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.77447 0.77447 0.68243 1.00000
  S2 S 0.06144 0.35731 0.68367 1.00000
  S3 S 0.22553 0.22553 0.31757 1.00000
  S4 S 0.35731 0.06144 0.68367 1.00000
  S5 S 0.93856 0.64269 0.31633 1.00000
  S6 S 0.64269 0.93856 0.31633 1.00000
获取直接链接