Dy3PbSe2

Alexandria ALEX

Alex-ID: agm032506252 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy3PbSe2

Alex-ID

agm032506252

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

317.73

Å³

晶胞参数 a

7.3183

晶胞参数 b

7.3183

晶胞参数 c

7.2711

α 角

80.38

β 角

99.62

γ 角

59.97

组成

元素组成（原子分数）

组成信息

化学式

Dy3PbSe2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0469

eV/atom

形成能

-1.3302

eV/atom

校正后总能量

-64.9639

原始总能量

-64.9639

电子结构

间接带隙

0.0000

直接带隙

0.0250

费米能级态密度

3.2676

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2512_spg10

分解产物

Dy2Pb5 Dy5Se6 Dy5Pb3Se

计算时间

2025-04-14 07:55:38

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: agm032506252).

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 agm032506252
data_agm032506252
_cell_length_a     7.31834
_cell_length_b     7.31834
_cell_length_c     7.27108
_cell_angle_alpha  80.37858
_cell_angle_beta   99.62142
_cell_angle_gamma  59.96868
_cell_volume       317.73225
_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 0.75868 0.24132 0.75644 1.00000
  Dy2 Dy 0.24132 0.75868 0.24356 1.00000
  Dy3 Dy 0.08563 0.58733 0.75668 1.00000
  Dy4 Dy 0.41267 0.91437 0.75668 1.00000
  Dy5 Dy 0.58733 0.08563 0.24332 1.00000
  Dy6 Dy 0.91437 0.41267 0.24332 1.00000
  Pb1 Pb 0.66673 0.66673 0.50000 1.00000
  Pb2 Pb 0.33327 0.33327 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.83166 0.83166 0.00000 1.00000
  Se4 Se 0.16834 0.16834 0.00000 1.00000

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