导航

HEAS Data Platform · 材料科学计算数据库

Dy4Ni3(SO)4

Alexandria ALEX

Alex-ID: agm008694136 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Dy4Ni3(SO)4
Alex-ID
agm008694136
元素数
4
位点数
15
空间群
I-42m (#121)
晶系
tetragonal
体积
244.45
ų
晶胞参数 a
9.2434
Å
晶胞参数 b
9.2434
Å
晶胞参数 c
9.2434
Å
α 角
146.11
°
β 角
146.11
°
γ 角
48.68
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Ni3(SO)4
Dy
4.00 · 26.7%
Ni
3.00 · 20.0%
S
4.00 · 26.7%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.4474
eV/atom
形成能
-2.1813
eV/atom
校正后总能量
-104.8288
eV
原始总能量
-92.8738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
2.7843
总磁矩
4.0048
μB

其他信息

原型 ID

A3B4C4D4_0_spg121

分解产物

Dy2SO2 Ni3S2

计算时间

2024-03-17 20:33:56.933986

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: agm008694136).

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 agm008694136
data_agm008694136
_cell_length_a     9.24337
_cell_length_b     9.24337
_cell_length_c     9.24337
_cell_angle_alpha  146.11278
_cell_angle_beta   146.11278
_cell_angle_gamma  48.67927
_cell_volume       244.45300
_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 0.56363 0.07307 0.00000 1.00000
  Dy2 Dy 0.07307 0.56363 0.00000 1.00000
  Dy3 Dy 0.43637 0.43637 0.50944 1.00000
  Dy4 Dy 0.92693 0.92693 0.49056 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  S1 S 0.33842 0.83375 0.00000 1.00000
  S2 S 0.83375 0.33842 0.00000 1.00000
  S3 S 0.66158 0.66158 0.49533 1.00000
  S4 S 0.16625 0.16625 0.50467 1.00000
  O1 O 0.24666 0.24666 0.00000 1.00000
  O2 O 0.75334 0.75334 0.00000 1.00000
  O3 O 0.75000 0.25000 0.50000 1.00000
  O4 O 0.25000 0.75000 0.50000 1.00000
获取直接链接