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Rb10Mn4Ge4S17

Alexandria ALEX

Alex-ID: agm017998701 · 空间群: P-43m (#215)

Alexandria Database API

基础信息

化学式
Rb10Mn4Ge4S17
Alex-ID
agm017998701
元素数
4
位点数
35
空间群
P-43m (#215)
晶系
cubic
体积
1,062.72
ų
晶胞参数 a
10.2048
Å
晶胞参数 b
10.2048
Å
晶胞参数 c
10.2048
Å
α 角
90.00
°
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
Rb10Mn4Ge4S17
Rb
10.00 · 28.6%
Mn
4.00 · 11.4%
Ge
4.00 · 11.4%
S
17.00 · 48.6%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-1.2143
eV/atom
校正后总能量
-177.4914
eV
原始总能量
-166.2126
eV

电子结构

间接带隙
0.7427
eV
直接带隙
0.7427
eV
费米能级态密度
-0.3774
总磁矩
20.0000
μB

其他信息

原型 ID

A4B4C10D17_0_spg160

分解产物

Rb2MnGeS4 Rb4GeS4 Rb(MnS)3 Rb7(MnS2)5

计算时间

2025-01-19 08:39:57

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: agm017998701).

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 agm017998701
data_agm017998701
_cell_length_a     10.20485
_cell_length_b     10.20485
_cell_length_c     10.20485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1062.72247
_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 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.50000 1.00000
  Rb6 Rb 0.50000 0.50000 0.00000 1.00000
  Rb7 Rb 0.33163 0.66837 0.33163 1.00000
  Rb8 Rb 0.33163 0.33163 0.66837 1.00000
  Rb9 Rb 0.66837 0.33163 0.33163 1.00000
  Rb10 Rb 0.66837 0.66837 0.66837 1.00000
  Mn1 Mn 0.86660 0.86660 0.86660 1.00000
  Mn2 Mn 0.13340 0.86660 0.13340 1.00000
  Mn3 Mn 0.86660 0.13340 0.13340 1.00000
  Mn4 Mn 0.13340 0.13340 0.86660 1.00000
  Ge1 Ge 0.22050 0.77950 0.77950 1.00000
  Ge2 Ge 0.77950 0.22050 0.77950 1.00000
  Ge3 Ge 0.77950 0.77950 0.22050 1.00000
  Ge4 Ge 0.22050 0.22050 0.22050 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.34518 0.65482 0.65482 1.00000
  S3 S 0.65482 0.34518 0.65482 1.00000
  S4 S 0.65482 0.65482 0.34518 1.00000
  S5 S 0.34518 0.34518 0.34518 1.00000
  S6 S 0.00771 0.73335 0.73335 1.00000
  S7 S 0.73335 0.00771 0.73335 1.00000
  S8 S 0.73335 0.73335 0.00771 1.00000
  S9 S 0.99229 0.73335 0.26665 1.00000
  S10 S 0.26665 0.00771 0.26665 1.00000
  S11 S 0.26665 0.73335 0.99229 1.00000
  S12 S 0.00771 0.26665 0.26665 1.00000
  S13 S 0.73335 0.99229 0.26665 1.00000
  S14 S 0.73335 0.26665 0.99229 1.00000
  S15 S 0.99229 0.26665 0.73335 1.00000
  S16 S 0.26665 0.99229 0.73335 1.00000
  S17 S 0.26665 0.26665 0.00771 1.00000
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