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DyS13

Alexandria ALEX

Alex-ID: agm026606345 · 空间群: P1 (#1)

基础信息

化学式
DyS13
Alex-ID
agm026606345
元素数
2
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
433.26
ų
晶胞参数 a
4.4679
Å
晶胞参数 b
9.8919
Å
晶胞参数 c
10.9858
Å
α 角
114.47
°
β 角
79.56
°
γ 角
98.34
°

组成

元素组成(原子分数)
组成信息
化学式
DyS13
Dy
1.00 · 7.1%
S
13.00 · 92.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8500
eV/atom
校正后总能量
-70.1606
eV
原始总能量
-61.5357
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
3.2920
总磁矩
0.0000
μB

其他信息

原型 ID

AB13_23_spg1

分解产物

DyS13

计算时间

2024-12-04 14:42:39

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: agm026606345).

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 agm026606345
data_agm026606345
_cell_length_a     4.46785
_cell_length_b     9.89190
_cell_length_c     10.98580
_cell_angle_alpha  114.47121
_cell_angle_beta   79.56299
_cell_angle_gamma  98.34376
_cell_volume       433.26356
_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 0.43644 0.40764 0.57243 1.00000
  S1 S 0.60299 0.31445 0.76729 1.00000
  S2 S 0.33130 0.71780 0.67271 1.00000
  S3 S 0.69565 0.66743 0.24521 1.00000
  S4 S 0.38721 0.06122 0.90680 1.00000
  S5 S 0.51426 0.20995 0.28236 1.00000
  S6 S 0.42697 0.70530 0.12819 1.00000
  S7 S 0.95474 0.26388 0.29943 1.00000
  S8 S 0.99999 0.48075 0.43312 1.00000
  S9 S 0.85379 0.22242 0.57625 1.00000
  S10 S 0.07140 0.82182 0.26273 1.00000
  S11 S 0.63381 0.87787 0.79161 1.00000
  S12 S 0.26834 0.15085 0.78547 1.00000
  S13 S 0.07311 0.59863 0.77639 1.00000
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