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Sc4TlPb

Alexandria ALEX

Alex-ID: agm003746076 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Sc4TlPb
Alex-ID
agm003746076
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
308.25
ų
晶胞参数 a
6.2803
Å
晶胞参数 b
6.0406
Å
晶胞参数 c
8.7342
Å
α 角
94.17
°
β 角
111.07
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc4TlPb
Sc
8.00 · 66.7%
Tl
2.00 · 16.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2773
eV/atom
形成能
-0.0689
eV/atom
校正后总能量
-63.6288
eV
原始总能量
-63.6288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
11.3165
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC4_1229_spg15

分解产物

Sc2Tl Sc5Pb3 Sc

计算时间

2022-04-19 00:23:33.856048

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: agm003746076).

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 agm003746076
data_agm003746076
_cell_length_a     6.28033
_cell_length_b     6.04062
_cell_length_c     8.73421
_cell_angle_alpha  94.17439
_cell_angle_beta   111.07101
_cell_angle_gamma  90.00000
_cell_volume       308.25239
_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 0.54383 0.06190 0.84917 1.00000
  Sc2 Sc 0.69466 0.43810 0.15083 1.00000
  Sc3 Sc 0.45617 0.93810 0.15083 1.00000
  Sc4 Sc 0.30534 0.56190 0.84917 1.00000
  Sc5 Sc 0.98841 0.94840 0.69141 1.00000
  Sc6 Sc 0.29700 0.55160 0.30859 1.00000
  Sc7 Sc 0.01159 0.05160 0.30859 1.00000
  Sc8 Sc 0.70300 0.44840 0.69141 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.93405 0.75000 0.00000 1.00000
  Pb2 Pb 0.06595 0.25000 1.00000 1.00000
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