导航

HEAS Data Platform · 材料科学计算数据库

SmHo4Pb5

Alexandria ALEX

Alex-ID: agm003661040 · 空间群: I4/m (#87)

基础信息

化学式
SmHo4Pb5
Alex-ID
agm003661040
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
312.34
ų
晶胞参数 a
6.2986
Å
晶胞参数 b
7.7141
Å
晶胞参数 c
7.7141
Å
α 角
80.41
°
β 角
65.90
°
γ 角
65.90
°

组成

元素组成(原子分数)
组成信息
化学式
SmHo4Pb5
Sm
1.00 · 10.0%
Ho
4.00 · 40.0%
Pb
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1823
eV/atom
形成能
-0.3228
eV/atom
校正后总能量
-44.8070
eV
原始总能量
-44.8070
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
8.6101
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

HoPb Sm2Ho3Pb4 SmPb2

计算时间

2022-04-08 03:01:21.941962

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: agm003661040).

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 agm003661040
data_agm003661040
_cell_length_a     6.29864
_cell_length_b     7.71410
_cell_length_c     7.71410
_cell_angle_alpha  80.40561
_cell_angle_beta   65.90473
_cell_angle_gamma  65.90473
_cell_volume       312.34363
_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
  Sm1 Sm 0.00314 1.00000 1.00000 1.00000
  Ho1 Ho 0.39804 0.40095 0.80399 1.00000
  Ho2 Ho 0.79900 0.80399 0.59905 1.00000
  Ho3 Ho 0.20203 0.19601 0.40095 1.00000
  Ho4 Ho 0.60299 0.59905 0.19601 1.00000
  Pb1 Pb 0.90121 0.40347 0.79496 1.00000
  Pb2 Pb 0.30468 0.79496 0.59653 1.00000
  Pb3 Pb 0.69617 0.20504 0.40347 1.00000
  Pb4 Pb 0.09964 0.59653 0.20504 1.00000
  Pb5 Pb 0.50339 0.00000 0.00000 1.00000
获取直接链接