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DyY2PuS4

Alexandria ALEX

Alex-ID: agm048729469 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
DyY2PuS4
Alex-ID
agm048729469
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
341.59
ų
晶胞参数 a
7.8461
Å
晶胞参数 b
7.8461
Å
晶胞参数 c
7.8461
Å
α 角
120.16
°
β 角
119.82
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
DyY2PuS4
Dy
2.00 · 12.5%
Y
4.00 · 25.0%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-2.2939
eV/atom
校正后总能量
-133.4457
eV
原始总能量
-128.1380
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
16.5268
总磁矩
11.5332
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Dy5PuS6 Y5PuS6 Y2PuS3

计算时间

2024-11-09 02:22:43.586526

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: agm048729469).

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 agm048729469
data_agm048729469
_cell_length_a     7.84608
_cell_length_b     7.84608
_cell_length_c     7.84608
_cell_angle_alpha  120.15840
_cell_angle_beta   119.82044
_cell_angle_gamma  90.01857
_cell_volume       341.59265
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.24875 0.25036 0.99839 1.00000
  S2 S 0.75197 0.25036 0.50161 1.00000
  S3 S 0.24803 0.74964 0.49839 1.00000
  S4 S 0.75125 0.74964 0.00161 1.00000
  S5 S 0.75107 0.25182 0.00076 1.00000
  S6 S 0.75107 0.75031 0.49924 1.00000
  S7 S 0.24893 0.24969 0.50076 1.00000
  S8 S 0.24893 0.74818 0.99924 1.00000
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