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DyS18

Alexandria ALEX

Alex-ID: agm066640539 · 空间群: P1 (#1)

基础信息

化学式
DyS18
Alex-ID
agm066640539
元素数
2
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
610.25
ų
晶胞参数 a
6.1235
Å
晶胞参数 b
10.3104
Å
晶胞参数 c
10.1475
Å
α 角
79.79
°
β 角
97.69
°
γ 角
103.49
°

组成

元素组成(原子分数)
组成信息
化学式
DyS18
Dy
1.00 · 5.3%
S
18.00 · 94.7%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.7259
eV/atom
校正后总能量
-92.6893
eV
原始总能量
-80.7470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5054
总磁矩
0.0000
μB

其他信息

原型 ID

AB18_33_spg1

分解产物

DyS18

计算时间

2025-02-12 03:40:28.179343

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: agm066640539).

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 agm066640539
data_agm066640539
_cell_length_a     6.12345
_cell_length_b     10.31041
_cell_length_c     10.14747
_cell_angle_alpha  79.79288
_cell_angle_beta   97.69296
_cell_angle_gamma  103.49240
_cell_volume       610.25039
_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 0.98377 0.94845 0.95163 1.00000
  S1 S 0.53999 0.84807 0.63631 1.00000
  S2 S 0.28440 0.57894 0.73853 1.00000
  S3 S 0.35826 0.15197 0.85945 1.00000
  S4 S 0.47886 0.33128 0.50403 1.00000
  S5 S 0.68857 0.34630 0.23197 1.00000
  S6 S 0.63496 0.80559 0.12250 1.00000
  S7 S 0.58698 0.56046 0.82818 1.00000
  S8 S 0.69103 0.12873 0.81845 1.00000
  S9 S 0.70148 0.45827 0.38769 1.00000
  S10 S 0.35084 0.36423 0.18089 1.00000
  S11 S 0.30581 0.84472 0.14904 1.00000
  S12 S 0.37528 0.68178 0.54794 1.00000
  S13 S 0.20938 0.25928 0.34599 1.00000
  S14 S 0.87116 0.93882 0.21319 1.00000
  S15 S 0.91449 0.20595 0.96220 1.00000
  S16 S 0.79183 0.77293 0.75768 1.00000
  S17 S 0.14699 0.06958 0.71098 1.00000
  S18 S 0.08592 0.70464 0.05335 1.00000
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