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Rb3Tm3PaS8

Alexandria ALEX

Alex-ID: agm044016668 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb3Tm3PaS8
Alex-ID
agm044016668
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
435.41
ų
晶胞参数 a
9.0788
Å
晶胞参数 b
9.0788
Å
晶胞参数 c
9.0788
Å
α 角
52.46
°
β 角
52.46
°
γ 角
52.46
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Tm3PaS8
Rb
3.00 · 20.0%
Tm
3.00 · 20.0%
Pa
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-2.1693
eV/atom
校正后总能量
-91.3747
eV
原始总能量
-86.0670
eV

电子结构

间接带隙
0.0864
eV
直接带隙
0.0864
eV
费米能级态密度
3.1480
总磁矩
1.0366
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Rb2Tm2PaS6 RbTmS2

计算时间

2025-01-01 09:45:51

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: agm044016668).

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 agm044016668
data_agm044016668
_cell_length_a     9.07878
_cell_length_b     9.07878
_cell_length_c     9.07878
_cell_angle_alpha  52.45574
_cell_angle_beta   52.45574
_cell_angle_gamma  52.45574
_cell_volume       435.40924
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  S1 S 0.77096 0.77096 0.77096 1.00000
  S2 S 0.22904 0.22904 0.22904 1.00000
  S3 S 0.27075 0.27075 0.77204 1.00000
  S4 S 0.72925 0.72925 0.22796 1.00000
  S5 S 0.77204 0.27075 0.27075 1.00000
  S6 S 0.22796 0.72925 0.72925 1.00000
  S7 S 0.27075 0.77204 0.27075 1.00000
  S8 S 0.72925 0.22796 0.72925 1.00000
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