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Th4Sc3Pb

Alexandria ALEX

Alex-ID: agm012399487 · 空间群: C2/m (#12)

基础信息

化学式
Th4Sc3Pb
Alex-ID
agm012399487
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
232.47
ų
晶胞参数 a
11.9678
Å
晶胞参数 b
11.9678
Å
晶胞参数 c
5.8988
Å
α 角
75.58
°
β 角
75.58
°
γ 角
16.52
°

组成

元素组成(原子分数)
组成信息
化学式
Th4Sc3Pb
Th
4.00 · 50.0%
Sc
3.00 · 37.5%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1653
eV/atom
形成能
0.0089
eV/atom
校正后总能量
-52.3216
eV
原始总能量
-52.3216
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
13.2345
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_215_spg10

分解产物

Sc5Pb3 Th Sc

计算时间

2024-07-13 11:09:33.284266

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: agm012399487).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm012399487
data_agm012399487
_cell_length_a     11.96777
_cell_length_b     11.96777
_cell_length_c     5.89876
_cell_angle_alpha  75.57680
_cell_angle_beta   75.57680
_cell_angle_gamma  16.51765
_cell_volume       232.47113
_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
  Th1 Th 0.36888 0.36888 0.45838 1.00000
  Th2 Th 0.63112 0.63112 0.54162 1.00000
  Th3 Th 0.12274 0.12274 0.06123 1.00000
  Th4 Th 0.87726 0.87726 0.93877 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.74720 0.74720 0.76010 1.00000
  Sc3 Sc 0.25280 0.25280 0.23990 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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