Dy2Ho3PuS6

Alexandria ALEX

Alex-ID: agm034600842 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy2Ho3PuS6

Alex-ID

agm034600842

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

252.01

Å³

晶胞参数 a

6.7536

晶胞参数 b

6.7536

晶胞参数 c

6.7685

α 角

80.44

β 角

99.56

γ 角

59.94

组成

元素组成（原子分数）

组成信息

化学式

Dy2Ho3PuS6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-2.2973

eV/atom

校正后总能量

-89.6076

原始总能量

-85.6269

电子结构

间接带隙

0.0000

直接带隙

0.0060

费米能级态密度

12.1523

总磁矩

5.8865

μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Dy2Ho3PuS6

计算时间

2024-12-04 15:18:25

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: agm034600842).

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

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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 agm034600842
data_agm034600842
_cell_length_a     6.75356
_cell_length_b     6.75356
_cell_length_c     6.76855
_cell_angle_alpha  80.44409
_cell_angle_beta   99.55591
_cell_angle_gamma  59.94148
_cell_volume       252.01372
_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 0.33265 0.33265 0.00000 1.00000
  Dy2 Dy 0.66735 0.66735 0.00000 1.00000
  Ho1 Ho 0.16727 0.16727 0.50000 1.00000
  Ho2 Ho 0.83273 0.83273 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.41971 0.91535 0.25345 1.00000
  S2 S 0.25115 0.74885 0.74713 1.00000
  S3 S 0.58029 0.08465 0.74655 1.00000
  S4 S 0.08465 0.58029 0.25345 1.00000
  S5 S 0.74885 0.25115 0.25287 1.00000
  S6 S 0.91535 0.41971 0.74655 1.00000

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