Dy6Ge2RhS14

Alexandria ALEX

Alex-ID: agm020331069 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Dy6Ge2RhS14

Alex-ID

agm020331069

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

486.84

Å³

晶胞参数 a

9.6887

晶胞参数 b

9.6887

晶胞参数 c

5.9886

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Dy6Ge2RhS14

6.00 · 26.1%

2.00 · 8.7%

1.00 · 4.3%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0373

eV/atom

形成能

-1.8648

eV/atom

校正后总能量

-144.8837

原始总能量

-135.5953

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.1694

总磁矩

1.0683

μB

其他信息

原型 ID

AB2C6D14_0_spg143

分解产物

Rh3S8 GeS2 Ge3Rh2S3 Dy2S3

计算时间

2025-01-25 06:37:01

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: agm020331069).

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 agm020331069
data_agm020331069
_cell_length_a     9.68866
_cell_length_b     9.68866
_cell_length_c     5.98861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       486.83771
_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
  Dy1 Dy 0.45184 0.47786 0.73117 1.00000
  Dy2 Dy 0.02602 0.54816 0.73117 1.00000
  Dy3 Dy 0.52214 0.97398 0.73117 1.00000
  Dy4 Dy 0.87859 0.18789 0.22907 1.00000
  Dy5 Dy 0.30930 0.12141 0.22907 1.00000
  Dy6 Dy 0.81211 0.69070 0.22907 1.00000
  Ge1 Ge 0.33333 0.66667 0.15965 1.00000
  Ge2 Ge 0.00000 0.00000 0.64953 1.00000
  Rh1 Rh 0.66667 0.33333 0.55924 1.00000
  S1 S 0.33333 0.66667 0.53095 1.00000
  S2 S 0.00000 0.00000 0.02183 1.00000
  S3 S 0.52677 0.43560 0.31376 1.00000
  S4 S 0.90883 0.47323 0.31376 1.00000
  S5 S 0.56440 0.09117 0.31376 1.00000
  S6 S 0.81503 0.23102 0.78740 1.00000
  S7 S 0.41600 0.18497 0.78740 1.00000
  S8 S 0.76898 0.58400 0.78740 1.00000
  S9 S 0.57361 0.76155 0.00164 1.00000
  S10 S 0.18794 0.42639 0.00164 1.00000
  S11 S 0.23845 0.81206 0.00164 1.00000
  S12 S 0.75995 0.90310 0.49031 1.00000
  S13 S 0.14315 0.24005 0.49031 1.00000
  S14 S 0.09690 0.85685 0.49031 1.00000

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