PrSm(DySe2)2

Alexandria ALEX

Alex-ID: agm025992002 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

PrSm(DySe2)2

Alex-ID

agm025992002

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

404.12

Å³

晶胞参数 a

8.2986

晶胞参数 b

8.2986

晶胞参数 c

8.2986

α 角

120.28

β 角

119.72

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

PrSm(DySe2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0131

eV/atom

形成能

-1.7830

eV/atom

校正后总能量

-93.8828

原始总能量

-93.8828

电子结构

间接带隙

0.0000

直接带隙

0.0087

费米能级态密度

10.1055

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Pr2Dy3Se5 SmDy4Se5 Sm4DySe5

计算时间

2025-02-28 19:26:49

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: agm025992002).

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 agm025992002
data_agm025992002
_cell_length_a     8.29863
_cell_length_b     8.29863
_cell_length_c     8.29863
_cell_angle_alpha  120.27894
_cell_angle_beta   119.71570
_cell_angle_gamma  90.00533
_cell_volume       404.11907
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75586 0.76225 0.50639 1.00000
  Se2 Se 0.75586 0.24947 0.99361 1.00000
  Se3 Se 0.24414 0.75053 0.00639 1.00000
  Se4 Se 0.24414 0.23775 0.49361 1.00000
  Se5 Se 0.75858 0.24678 0.51180 1.00000
  Se6 Se 0.23498 0.24678 0.98820 1.00000
  Se7 Se 0.76502 0.75322 0.01180 1.00000
  Se8 Se 0.24142 0.75322 0.48820 1.00000

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