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Dy3(ThS2)4

Alexandria ALEX

Alex-ID: agm005702011 · 空间群: C2/m (#12)

基础信息

化学式
Dy3(ThS2)4
Alex-ID
agm005702011
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
354.33
ų
晶胞参数 a
7.9261
Å
晶胞参数 b
7.9382
Å
晶胞参数 c
7.9382
Å
α 角
90.04
°
β 角
119.88
°
γ 角
119.88
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(ThS2)4
Dy
3.00 · 20.0%
Th
4.00 · 26.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
-2.2672
eV/atom
校正后总能量
-110.5287
eV
原始总能量
-105.2210
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
6.5705
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Th2S3 Dy5S6 ThS

计算时间

2023-06-29 18:56:29.132203

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: agm005702011).

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 agm005702011
data_agm005702011
_cell_length_a     7.92607
_cell_length_b     7.93825
_cell_length_c     7.93825
_cell_angle_alpha  90.04173
_cell_angle_beta   119.87977
_cell_angle_gamma  119.87976
_cell_volume       354.32928
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.51225 0.25989 0.25989 1.00000
  S2 S 1.00000 0.74284 0.25716 1.00000
  S3 S 0.00951 0.26339 0.26339 1.00000
  S4 S 0.50000 0.74531 0.25469 1.00000
  S5 S 0.50000 0.25469 0.74531 1.00000
  S6 S 0.99049 0.73661 0.73661 1.00000
  S7 S 0.00000 0.25716 0.74284 1.00000
  S8 S 0.48775 0.74011 0.74011 1.00000
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