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Sc7Pb4C

Alexandria ALEX

Alex-ID: agm003667083 · 空间群: C2/m (#12)

基础信息

化学式
Sc7Pb4C
Alex-ID
agm003667083
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
307.79
ų
晶胞参数 a
4.7210
Å
晶胞参数 b
8.7985
Å
晶胞参数 c
8.1035
Å
α 角
78.88
°
β 角
73.06
°
γ 角
74.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sc7Pb4C
Sc
7.00 · 58.3%
Pb
4.00 · 33.3%
C
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3781
eV/atom
形成能
-0.1700
eV/atom
校正后总能量
-70.4176
eV
原始总能量
-70.4176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
8.0874
总磁矩
0.2991
μB

其他信息

原型 ID

AB4C7_98_spg12

分解产物

Sc6Pb5 Sc4Pb2C Sc5Pb3

计算时间

2022-04-08 16:30:15.150176

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: agm003667083).

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 agm003667083
data_agm003667083
_cell_length_a     4.72099
_cell_length_b     8.79847
_cell_length_c     8.10350
_cell_angle_alpha  78.88255
_cell_angle_beta   73.06459
_cell_angle_gamma  74.43777
_cell_volume       307.78671
_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 0.77154 0.86760 0.58931 1.00000
  Sc2 Sc 0.22846 0.13240 0.41069 1.00000
  Sc3 Sc 0.06017 0.76118 0.11848 1.00000
  Sc4 Sc 0.93983 0.23882 0.88152 1.00000
  Sc5 Sc 0.36684 0.54343 0.72288 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.63316 0.45657 0.27712 1.00000
  Pb1 Pb 0.58480 0.21933 0.61106 1.00000
  Pb2 Pb 0.41520 0.78067 0.38894 1.00000
  Pb3 Pb 0.72261 0.65009 0.90468 1.00000
  Pb4 Pb 0.27739 0.34991 0.09532 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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