PrY2(ErSe2)3

Alexandria ALEX

Alex-ID: agm034787794 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PrY2(ErSe2)3

Alex-ID

agm034787794

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

291.15

Å³

晶胞参数 a

9.1283

晶胞参数 b

9.1283

晶胞参数 c

8.2457

α 角

77.56

β 角

102.44

γ 角

154.25

组成

元素组成（原子分数）

组成信息

化学式

PrY2(ErSe2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0109

eV/atom

形成能

-1.7404

eV/atom

校正后总能量

-73.2267

原始总能量

-73.2267

电子结构

间接带隙

0.0000

直接带隙

0.0596

费米能级态密度

6.0297

总磁矩

0.0004

μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

YErSe2 Pr2Er3Se5 Y4ErSe5

计算时间

2025-03-08 08:36:50.838348

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: agm034787794).

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 agm034787794
data_agm034787794
_cell_length_a     9.12830
_cell_length_b     9.12830
_cell_length_c     8.24572
_cell_angle_alpha  77.55705
_cell_angle_beta   102.44295
_cell_angle_gamma  154.24714
_cell_volume       291.14725
_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 0.50000 0.00000 1.00000
  Y1 Y 0.83946 0.16054 0.16506 1.00000
  Y2 Y 0.16054 0.83946 0.83494 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16486 0.83514 0.33042 1.00000
  Er3 Er 0.83514 0.16486 0.66958 1.00000
  Se1 Se 0.32656 0.67344 0.90833 1.00000
  Se2 Se 0.66769 0.33231 0.58118 1.00000
  Se3 Se 0.67344 0.32656 0.09167 1.00000
  Se4 Se 0.99660 0.00340 0.73430 1.00000
  Se5 Se 0.00340 0.99660 0.26570 1.00000
  Se6 Se 0.33231 0.66769 0.41882 1.00000

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