导航

HEAS Data Platform · 材料科学计算数据库

Dy3ScPb3

Alexandria ALEX

Alex-ID: agm003545501 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy3ScPb3
Alex-ID
agm003545501
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
430.75
ų
晶胞参数 a
7.7086
Å
晶胞参数 b
7.7086
Å
晶胞参数 c
7.9087
Å
α 角
90.75
°
β 角
90.75
°
γ 角
113.53
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3ScPb3
Dy
6.00 · 42.9%
Sc
2.00 · 14.3%
Pb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3027
eV/atom
形成能
-0.2294
eV/atom
校正后总能量
-65.7469
eV
原始总能量
-65.7469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
9.0334
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_304_spg12

分解产物

Dy4Sc2Pb5 Dy3Sc2Pb3 Dy5Pb3

计算时间

2022-04-04 07:48:07.533703

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: agm003545501).

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 agm003545501
data_agm003545501
_cell_length_a     7.70859
_cell_length_b     7.70859
_cell_length_c     7.90871
_cell_angle_alpha  90.74689
_cell_angle_beta   90.74689
_cell_angle_gamma  113.53060
_cell_volume       430.75444
_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 0.62603 0.62603 0.35298 1.00000
  Dy2 Dy 0.15452 0.84548 0.50000 1.00000
  Dy3 Dy 0.84548 0.15452 0.50000 1.00000
  Dy4 Dy 0.22516 0.77484 0.00000 1.00000
  Dy5 Dy 0.77484 0.22516 0.00000 1.00000
  Dy6 Dy 0.37397 0.37397 0.64702 1.00000
  Sc1 Sc 0.70532 0.70532 0.91917 1.00000
  Sc2 Sc 0.29468 0.29468 0.08083 1.00000
  Pb1 Pb 0.94857 0.94857 0.19775 1.00000
  Pb2 Pb 0.84605 0.49848 0.69558 1.00000
  Pb3 Pb 0.49848 0.84605 0.69558 1.00000
  Pb4 Pb 0.15395 0.50152 0.30442 1.00000
  Pb5 Pb 0.50152 0.15395 0.30442 1.00000
  Pb6 Pb 0.05143 0.05143 0.80225 1.00000
获取直接链接