Dy3ScS20

Alexandria ALEX

Alex-ID: agm008244156 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Dy3ScS20

Alex-ID

agm008244156

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

632.23

Å³

晶胞参数 a

3.9810

晶胞参数 b

8.1515

晶胞参数 c

20.5421

α 角

94.17

β 角

94.41

γ 角

72.27

组成

元素组成（原子分数）

组成信息

化学式

Dy3ScS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0661

eV/atom

形成能

-1.2565

eV/atom

校正后总能量

-132.8469

原始总能量

-119.5777

电子结构

间接带隙

0.0000

直接带隙

0.1437

费米能级态密度

7.5194

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_2_spg5

分解产物

Dy10S19 DyS9 Sc2S3

计算时间

2024-04-24 12:44:22.470031

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: agm008244156).

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

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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 agm008244156
data_agm008244156
_cell_length_a     3.98102
_cell_length_b     8.15151
_cell_length_c     20.54215
_cell_angle_alpha  94.16558
_cell_angle_beta   94.41275
_cell_angle_gamma  72.27106
_cell_volume       632.22870
_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 0.67196 0.32045 0.53909 1.00000
  Dy2 Dy 0.08183 0.68289 0.71432 1.00000
  Dy3 Dy 0.28212 0.63433 0.30227 1.00000
  Sc1 Sc 0.46474 0.36568 0.94499 1.00000
  S1 S 0.09503 0.14875 0.91821 1.00000
  S2 S 0.23283 0.17470 0.46459 1.00000
  S3 S 0.52255 0.82699 0.78896 1.00000
  S4 S 0.64110 0.87081 0.32473 1.00000
  S5 S 0.06731 0.24519 0.01453 1.00000
  S6 S 0.32167 0.09688 0.56253 1.00000
  S7 S 0.43183 0.90719 0.69138 1.00000
  S8 S 0.67189 0.76386 0.22831 1.00000
  S9 S 0.77433 0.28478 0.76241 1.00000
  S10 S 0.06032 0.25978 0.23986 1.00000
  S11 S 0.68969 0.72663 0.00925 1.00000
  S12 S 0.97956 0.71984 0.49165 1.00000
  S13 S 0.80342 0.60043 0.91924 1.00000
  S14 S 0.41033 0.59219 0.44365 1.00000
  S15 S 0.34346 0.41282 0.81045 1.00000
  S16 S 0.95331 0.38221 0.33063 1.00000
  S17 S 0.40730 0.60240 0.04958 1.00000
  S18 S 0.02509 0.57747 0.57424 1.00000
  S19 S 0.72823 0.42585 0.67949 1.00000
  S20 S 0.34009 0.37787 0.19562 1.00000

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