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Dy4Sc3Pb4

Alexandria ALEX

Alex-ID: agm008913331 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Dy4Sc3Pb4
Alex-ID
agm008913331
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
303.13
ų
晶胞参数 a
10.6762
Å
晶胞参数 b
10.6762
Å
晶胞参数 c
10.6762
Å
α 角
161.56
°
β 角
127.82
°
γ 角
55.82
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Sc3Pb4
Dy
4.00 · 36.4%
Sc
3.00 · 27.3%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2203
eV/atom
形成能
-0.2922
eV/atom
校正后总能量
-55.4576
eV
原始总能量
-55.4576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.8579
总磁矩
-0.0003
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

Dy3Sc2Pb3 Sc

计算时间

2024-06-01 14:15:03.119037

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: agm008913331).

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 agm008913331
data_agm008913331
_cell_length_a     10.67621
_cell_length_b     10.67621
_cell_length_c     10.67621
_cell_angle_alpha  161.55758
_cell_angle_beta   127.82145
_cell_angle_gamma  55.81653
_cell_volume       303.13096
_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 0.33856 0.15777 0.18078 1.00000
  Dy2 Dy 0.02301 0.84223 0.18078 1.00000
  Dy3 Dy 0.66144 0.84223 0.81922 1.00000
  Dy4 Dy 0.97699 0.15777 0.81922 1.00000
  Sc1 Sc 0.40922 0.40922 0.00000 1.00000
  Sc2 Sc 0.59078 0.59078 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.72482 0.22482 0.50000 1.00000
  Pb2 Pb 0.27518 0.77518 0.50000 1.00000
  Pb3 Pb 0.71671 0.00000 0.71671 1.00000
  Pb4 Pb 0.28329 0.00000 0.28329 1.00000
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