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Er3ScPb3

Alexandria ALEX

Alex-ID: agm003545500 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er3ScPb3
Alex-ID
agm003545500
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
439.72
ų
晶胞参数 a
8.3950
Å
晶胞参数 b
8.3950
Å
晶胞参数 c
6.8250
Å
α 角
91.28
°
β 角
91.28
°
γ 角
113.80
°

组成

元素组成（原子分数）
组成信息
化学式
Er3ScPb3
Er
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
0.2971
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-65.2754
eV
原始总能量
-65.2754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0789
eV
费米能级态密度
4.8161
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_316_spg12

分解产物

Er4Sc2Pb5 Er5Pb3 Er3Sc2Pb3

计算时间

2022-04-04 08:19:33.202615

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: agm003545500).

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 agm003545500
data_agm003545500
_cell_length_a     8.39502
_cell_length_b     8.39502
_cell_length_c     6.82503
_cell_angle_alpha  91.27935
_cell_angle_beta   91.27935
_cell_angle_gamma  113.80330
_cell_volume       439.71919
_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
  Er1 Er 0.56628 0.56628 0.26679 1.00000
  Er2 Er 0.15552 0.84448 0.50000 1.00000
  Er3 Er 0.84448 0.15552 0.50000 1.00000
  Er4 Er 0.19665 0.80335 0.00000 1.00000
  Er5 Er 0.80335 0.19665 0.00000 1.00000
  Er6 Er 0.43372 0.43372 0.73321 1.00000
  Sc1 Sc 0.79650 0.79650 0.78243 1.00000
  Sc2 Sc 0.20350 0.20350 0.21757 1.00000
  Pb1 Pb 0.88698 0.88698 0.21477 1.00000
  Pb2 Pb 0.85939 0.49554 0.71041 1.00000
  Pb3 Pb 0.49554 0.85939 0.71041 1.00000
  Pb4 Pb 0.14061 0.50446 0.28959 1.00000
  Pb5 Pb 0.50446 0.14061 0.28959 1.00000
  Pb6 Pb 0.11302 0.11302 0.78523 1.00000
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