导航

HEAS Data Platform · 材料科学计算数据库

Sc2CoPb2

Alexandria ALEX

Alex-ID: agm005407465 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc2CoPb2
Alex-ID
agm005407465
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
120.05
ų
晶胞参数 a
8.1681
Å
晶胞参数 b
8.1681
Å
晶胞参数 c
8.1681
Å
α 角
151.98
°
β 角
151.98
°
γ 角
40.04
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2CoPb2
Sc
2.00 · 40.0%
Co
1.00 · 20.0%
Pb
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.9814
eV/atom
形成能
0.6342
eV/atom
校正后总能量
-24.0325
eV
原始总能量
-24.0325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
8.1217
总磁矩
1.4226
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

ScCo2 Pb ScPb

计算时间

2023-03-17 20:45:13.788325

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: agm005407465).

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 agm005407465
data_agm005407465
_cell_length_a     8.16811
_cell_length_b     8.16811
_cell_length_c     8.16811
_cell_angle_alpha  151.97844
_cell_angle_beta   151.97844
_cell_angle_gamma  40.04479
_cell_volume       120.04797
_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
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.59315 0.59315 0.00000 1.00000
  Pb2 Pb 0.40685 0.40685 0.00000 1.00000
获取直接链接