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La5HoPb6

Alexandria ALEX

Alex-ID: agm006116744 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
La5HoPb6
Alex-ID
agm006116744
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
371.38
ų
晶胞参数 a
5.1482
Å
晶胞参数 b
9.2831
Å
晶胞参数 c
8.1606
Å
α 角
90.00
°
β 角
72.22
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La5HoPb6
Pb
6.00 · 50.0%
Ho
1.00 · 8.3%
La
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-0.5553
eV/atom
校正后总能量
-58.1298
eV
原始总能量
-58.1298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
10.4500
总磁矩
0.1396
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

LaPb2 La2Ho3Pb4 LaPb

计算时间

2023-09-17 12:38:02.216858

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: agm006116744).

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 agm006116744
data_agm006116744
_cell_length_a     5.14823
_cell_length_b     9.28306
_cell_length_c     8.16064
_cell_angle_alpha  89.99932
_cell_angle_beta   72.22109
_cell_angle_gamma  90.00005
_cell_volume       371.38187
_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
  Pb1 Pb 0.83684 0.75380 0.32721 1.00000
  Pb2 Pb 0.83684 0.24620 0.32721 1.00000
  Pb3 Pb 0.50000 0.24686 0.00000 1.00000
  Pb4 Pb 0.50000 0.75314 1.00000 1.00000
  Pb5 Pb 0.16316 0.75380 0.67279 1.00000
  Pb6 Pb 0.16316 0.24620 0.67279 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66730 0.50000 0.66490 1.00000
  La2 La 0.33598 1.00000 0.32883 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66402 0.00000 0.67117 1.00000
  La5 La 0.33270 0.50000 0.33510 1.00000
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