导航

HEAS Data Platform · 材料科学计算数据库

DyTh7S8

Alexandria ALEX

Alex-ID: agm044486982 · 空间群: Fm-3m (#225)

基础信息

化学式
DyTh7S8
Alex-ID
agm044486982
元素数
3
位点数
16
空间群
Fm-3m (#225)
晶系
cubic
体积
369.79
ų
晶胞参数 a
8.0567
Å
晶胞参数 b
8.0567
Å
晶胞参数 c
8.0567
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyTh7S8
Dy
1.00 · 6.3%
Th
7.00 · 43.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0123
eV/atom
形成能
-2.1804
eV/atom
校正后总能量
-124.4662
eV
原始总能量
-119.1585
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
13.1873
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C8_4_spg225

分解产物

DyTh4S5 ThS

计算时间

2025-04-01 21:48:29

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: agm044486982).

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 agm044486982
data_agm044486982
_cell_length_a     8.05666
_cell_length_b     8.05666
_cell_length_c     8.05666
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       369.78613
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  Th5 Th 0.00000 0.00000 0.50000 1.00000
  Th6 Th 0.00000 0.50000 0.00000 1.00000
  Th7 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24439 0.75561 0.24439 1.00000
  S2 S 0.24439 0.24439 0.75561 1.00000
  S3 S 0.75000 0.75000 0.75000 1.00000
  S4 S 0.24439 0.75561 0.75561 1.00000
  S5 S 0.75561 0.24439 0.24439 1.00000
  S6 S 0.25000 0.25000 0.25000 1.00000
  S7 S 0.75561 0.75561 0.24439 1.00000
  S8 S 0.75561 0.24439 0.75561 1.00000
获取直接链接