Mn2CuNi(RhS2)8

Alexandria ALEX

Alex-ID: agm010435807 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Mn2CuNi(RhS2)8

Alex-ID

agm010435807

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

487.50

Å³

晶胞参数 a

12.1498

晶胞参数 b

12.1498

晶胞参数 c

12.1498

α 角

33.53

β 角

33.53

γ 角

33.53

组成

元素组成（原子分数）

组成信息

化学式

Mn2CuNi(RhS2)8

2.00 · 7.1%

1.00 · 3.6%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0248

eV/atom

形成能

-0.8535

eV/atom

校正后总能量

-177.0309

原始总能量

-166.4156

电子结构

间接带隙

0.0106

直接带隙

0.0109

费米能级态密度

11.3188

总磁矩

7.2392

μB

其他信息

原型 ID

ABC2D8E16_0_spg160

分解产物

Mn4Ni3(RhS6)2 Mn2Ni3(RhS3)4 Rh3S4 MnCuRhS4

计算时间

2024-09-04 10:07:41.889402

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: agm010435807).

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 agm010435807
data_agm010435807
_cell_length_a     12.14983
_cell_length_b     12.14983
_cell_length_c     12.14983
_cell_angle_alpha  33.53305
_cell_angle_beta   33.53305
_cell_angle_gamma  33.53305
_cell_volume       487.49611
_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
  Mn1 Mn 0.43713 0.43713 0.43713 1.00000
  Mn2 Mn 0.06328 0.06328 0.06328 1.00000
  Cu1 Cu 0.93795 0.93795 0.93795 1.00000
  Ni1 Ni 0.56227 0.56227 0.56227 1.00000
  Rh1 Rh 0.24949 0.24949 0.24949 1.00000
  Rh2 Rh 0.75006 0.75006 0.75006 1.00000
  Rh3 Rh 0.99692 0.49831 0.49831 1.00000
  Rh4 Rh 0.50358 0.00160 0.00160 1.00000
  Rh5 Rh 0.49831 0.49831 0.99692 1.00000
  Rh6 Rh 0.00160 0.00160 0.50358 1.00000
  Rh7 Rh 0.49831 0.99692 0.49831 1.00000
  Rh8 Rh 0.00160 0.50358 0.00160 1.00000
  S1 S 0.87135 0.87135 0.87135 1.00000
  S2 S 0.36871 0.36871 0.36871 1.00000
  S3 S 0.59971 0.13884 0.13884 1.00000
  S4 S 0.09816 0.64206 0.64206 1.00000
  S5 S 0.13884 0.13884 0.59971 1.00000
  S6 S 0.64206 0.64206 0.09816 1.00000
  S7 S 0.13884 0.59971 0.13884 1.00000
  S8 S 0.64206 0.09816 0.64206 1.00000
  S9 S 0.62734 0.62734 0.62734 1.00000
  S10 S 0.13192 0.13192 0.13192 1.00000
  S11 S 0.89041 0.36626 0.36626 1.00000
  S12 S 0.40326 0.85715 0.85715 1.00000
  S13 S 0.36626 0.36626 0.89041 1.00000
  S14 S 0.85715 0.85715 0.40326 1.00000
  S15 S 0.36626 0.89041 0.36626 1.00000
  S16 S 0.85715 0.40326 0.85715 1.00000

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