RbLi(PmS2)2

Alexandria ALEX

Alex-ID: agm004779110 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

RbLi(PmS2)2

Alex-ID

agm004779110

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

413.78

Å³

晶胞参数 a

4.1546

晶胞参数 b

7.2784

晶胞参数 c

14.2775

α 角

90.00

β 角

90.00

γ 角

106.58

组成

元素组成（原子分数）

组成信息

化学式

RbLi(PmS2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1625

eV/atom

校正后总能量

-92.3841

原始总能量

-87.0764

电子结构

间接带隙

1.8447

直接带隙

1.9465

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_407_spg63

分解产物

RbLi(PmS2)2

计算时间

2022-07-17 00:38:42.711488

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: agm004779110).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004779110
data_agm004779110
_cell_length_a     4.15461
_cell_length_b     7.27838
_cell_length_c     14.27753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58320
_cell_volume       413.77838
_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 0.10565 0.21130 0.75000 1.00000
  Rb2 Rb 0.89435 0.78870 0.25000 1.00000
  Li1 Li 0.83189 0.66378 0.75000 1.00000
  Li2 Li 0.16811 0.33622 0.25000 1.00000
  Pm1 Pm 0.36604 0.73208 0.56014 1.00000
  Pm2 Pm 0.63396 0.26792 0.06014 1.00000
  Pm3 Pm 0.63396 0.26792 0.43986 1.00000
  Pm4 Pm 0.36604 0.73208 0.93986 1.00000
  S1 S 0.25943 0.51887 0.10731 1.00000
  S2 S 0.74057 0.48113 0.60731 1.00000
  S3 S 0.74057 0.48113 0.89269 1.00000
  S4 S 0.25943 0.51887 0.39269 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.41896 0.83791 0.75000 1.00000
  S8 S 0.58104 0.16209 0.25000 1.00000

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