Sr2Dy(Cu2S3)2

Alexandria ALEX

Alex-ID: agm020109147 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sr2Dy(Cu2S3)2

Alex-ID

agm020109147

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

542.05

Å³

晶胞参数 a

9.5214

晶胞参数 b

6.8504

晶胞参数 c

8.6726

α 角

73.38

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2Dy(Cu2S3)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0446

eV/atom

形成能

-1.4246

eV/atom

校正后总能量

-135.8134

原始总能量

-127.8519

电子结构

间接带隙

0.0000

直接带隙

0.0320

费米能级态密度

17.1336

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6_18_spg14

分解产物

Cu3S2 SrDyCuS3 SrS

计算时间

2024-11-03 05:45:48.188402

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: agm020109147).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020109147
data_agm020109147
_cell_length_a     9.52138
_cell_length_b     6.85044
_cell_length_c     8.67261
_cell_angle_alpha  73.38194
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.04949
_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
  Sr1 Sr 0.25361 0.97864 0.14121 1.00000
  Sr2 Sr 0.75361 0.02136 0.35879 1.00000
  Sr3 Sr 0.74639 0.02136 0.85879 1.00000
  Sr4 Sr 0.24639 0.97864 0.64121 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.94181 0.47937 0.35899 1.00000
  Cu2 Cu 0.44181 0.52063 0.14101 1.00000
  Cu3 Cu 0.05819 0.52063 0.64101 1.00000
  Cu4 Cu 0.55819 0.47937 0.85899 1.00000
  Cu5 Cu 0.21652 0.40792 0.34661 1.00000
  Cu6 Cu 0.71652 0.59208 0.15339 1.00000
  Cu7 Cu 0.78348 0.59208 0.65339 1.00000
  Cu8 Cu 0.28348 0.40792 0.84661 1.00000
  S1 S 0.73106 0.34317 0.03611 1.00000
  S2 S 0.23106 0.65683 0.46389 1.00000
  S3 S 0.26894 0.65683 0.96389 1.00000
  S4 S 0.76894 0.34317 0.53611 1.00000
  S5 S 0.41949 0.22157 0.34310 1.00000
  S6 S 0.91949 0.77843 0.15690 1.00000
  S7 S 0.58051 0.77843 0.65690 1.00000
  S8 S 0.08051 0.22157 0.84310 1.00000
  S9 S 0.04817 0.21018 0.29244 1.00000
  S10 S 0.54817 0.78982 0.20756 1.00000
  S11 S 0.95183 0.78982 0.70756 1.00000
  S12 S 0.45183 0.21018 0.79244 1.00000

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