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Sc4H2Pb5

Alexandria ALEX

Alex-ID: agm006263128 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc4H2Pb5
Alex-ID
agm006263128
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
253.45
ų
晶胞参数 a
4.5956
Å
晶胞参数 b
4.5956
Å
晶胞参数 c
12.4340
Å
α 角
79.33
°
β 角
79.33
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4H2Pb5
Sc
4.00 · 36.4%
H
2.00 · 18.2%
Pb
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2135
eV/atom
形成能
-0.2212
eV/atom
校正后总能量
-52.7801
eV
原始总能量
-52.7801
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0302
eV
费米能级态密度
6.1897
总磁矩
1.8534
μB

其他信息

原型 ID

A2B4C5_157_spg71

分解产物

ScHPb Pb ScPb

计算时间

2024-02-20 23:15:05

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: agm006263128).

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 agm006263128
data_agm006263128
_cell_length_a     4.59555
_cell_length_b     4.59555
_cell_length_c     12.43404
_cell_angle_alpha  79.33451
_cell_angle_beta   79.33451
_cell_angle_gamma  89.97191
_cell_volume       253.44581
_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 0.41880 0.91909 0.16306 1.00000
  Sc2 Sc 0.91909 0.41880 0.16306 1.00000
  Sc3 Sc 0.08091 0.58120 0.83694 1.00000
  Sc4 Sc 0.58120 0.08091 0.83694 1.00000
  H1 H 0.42408 0.42408 0.15215 1.00000
  H2 H 0.57592 0.57592 0.84785 1.00000
  Pb1 Pb 0.30503 0.30503 0.39297 1.00000
  Pb2 Pb 0.69497 0.69497 0.60703 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16750 0.16750 0.66288 1.00000
  Pb5 Pb 0.83250 0.83250 0.33712 1.00000
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