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Ho2(ThPb)3

Alexandria ALEX

Alex-ID: agm009344707 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ho2(ThPb)3
Alex-ID
agm009344707
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
486.37
ų
晶胞参数 a
5.9488
Å
晶胞参数 b
5.8206
Å
晶胞参数 c
14.0466
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2(ThPb)3
Ho
4.00 · 25.0%
Th
6.00 · 37.5%
Pb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2949
eV/atom
形成能
-0.0960
eV/atom
校正后总能量
-86.6341
eV
原始总能量
-86.6341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0338
eV
费米能级态密度
20.6462
总磁矩
0.0035
μB

其他信息

原型 ID

A2B3C3_182_spg59

分解产物

Ho5Pb3 Th5Pb4 Th

计算时间

2024-06-24 11:57:43.084963

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: agm009344707).

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 agm009344707
data_agm009344707
_cell_length_a     5.94883
_cell_length_b     5.82060
_cell_length_c     14.04655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.37217
_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
  Ho1 Ho 0.00000 0.35984 0.88052 1.00000
  Ho2 Ho 0.50000 0.64016 0.38052 1.00000
  Ho3 Ho 0.00000 0.35984 0.11948 1.00000
  Ho4 Ho 0.50000 0.64016 0.61948 1.00000
  Th1 Th 0.50000 0.14652 0.26237 1.00000
  Th2 Th 0.00000 0.85348 0.76237 1.00000
  Th3 Th 0.50000 0.14652 0.73763 1.00000
  Th4 Th 0.00000 0.85348 0.23763 1.00000
  Th5 Th 0.00000 0.86739 0.50000 1.00000
  Th6 Th 0.50000 0.13261 0.00000 1.00000
  Pb1 Pb 0.00000 0.35958 0.36132 1.00000
  Pb2 Pb 0.50000 0.64042 0.86132 1.00000
  Pb3 Pb 0.00000 0.35958 0.63868 1.00000
  Pb4 Pb 0.50000 0.64042 0.13868 1.00000
  Pb5 Pb 0.50000 0.14252 0.50000 1.00000
  Pb6 Pb 0.00000 0.85748 0.00000 1.00000
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