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La2Pr4H2Pb3

Alexandria ALEX

Alex-ID: agm004490481 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Pr4H2Pb3
Alex-ID
agm004490481
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
320.96
ų
晶胞参数 a
4.9182
Å
晶胞参数 b
4.9182
Å
晶胞参数 c
13.7175
Å
α 角
100.33
°
β 角
100.33
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pr4H2Pb3
La
2.00 · 18.2%
Pr
4.00 · 36.4%
H
2.00 · 18.2%
Pb
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-0.4887
eV/atom
校正后总能量
-51.9709
eV
原始总能量
-51.9709
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
11.9482
总磁矩
0.0003
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

La4PrPb3 La3PrH8 Pr5Pb3

计算时间

2022-06-17 21:35:20.218606

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: agm004490481).

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 agm004490481
data_agm004490481
_cell_length_a     4.91817
_cell_length_b     4.91817
_cell_length_c     13.71747
_cell_angle_alpha  100.32705
_cell_angle_beta   100.32705
_cell_angle_gamma  90.00000
_cell_volume       320.96343
_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
  La1 La 0.30107 0.30107 0.60214 1.00000
  La2 La 0.69893 0.69893 0.39786 1.00000
  Pr1 Pr 0.41735 0.91735 0.83469 1.00000
  Pr2 Pr 0.91735 0.41735 0.83469 1.00000
  Pr3 Pr 0.08265 0.58265 0.16531 1.00000
  Pr4 Pr 0.58265 0.08265 0.16531 1.00000
  H1 H 0.39734 0.39734 0.79468 1.00000
  H2 H 0.60266 0.60266 0.20532 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17436 0.17436 0.34872 1.00000
  Pb3 Pb 0.82564 0.82564 0.65128 1.00000
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