导航

HEAS Data Platform · 材料科学计算数据库

DyPS4

Alexandria ALEX

Alex-ID: agm002178908 · 空间群: P-1 (#2)

基础信息

化学式
DyPS4
Alex-ID
agm002178908
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
328.12
ų
晶胞参数 a
6.4457
Å
晶胞参数 b
6.6028
Å
晶胞参数 c
7.7694
Å
α 角
88.34
°
β 角
87.63
°
γ 角
83.43
°

组成

元素组成(原子分数)
组成信息
化学式
DyPS4
P
2.00 · 16.7%
S
8.00 · 66.7%
Dy
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4836
eV/atom
校正后总能量
-70.8502
eV
原始总能量
-65.5426
eV

电子结构

间接带隙
2.2222
eV
直接带隙
2.3590
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_132_spg2

分解产物

DyPS4

计算时间

2018-06-17 08:51:35

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: agm002178908).

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 agm002178908
data_agm002178908
_cell_length_a     6.44573
_cell_length_b     6.60282
_cell_length_c     7.76941
_cell_angle_alpha  88.33558
_cell_angle_beta   87.62710
_cell_angle_gamma  83.43473
_cell_volume       328.11710
_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
  P1 P 0.69585 0.74365 0.18099 1.00000
  P2 P 0.30415 0.25635 0.81901 1.00000
  S1 S 0.56311 0.23616 0.66453 1.00000
  S2 S 0.43689 0.76384 0.33547 1.00000
  S3 S 0.87703 0.98010 0.20646 1.00000
  S4 S 0.12297 0.01990 0.79354 1.00000
  S5 S 0.61941 0.72160 0.92593 1.00000
  S6 S 0.38059 0.27840 0.07407 1.00000
  S7 S 0.90788 0.49213 0.23416 1.00000
  S8 S 0.09212 0.50787 0.76584 1.00000
  Dy1 Dy 0.79284 0.28934 0.94343 1.00000
  Dy2 Dy 0.20716 0.71066 0.05657 1.00000
获取直接链接