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La2NbPb2

Alexandria ALEX

Alex-ID: agm003003182 · 空间群: P4/mbm (#127)

基础信息

化学式
La2NbPb2
Alex-ID
agm003003182
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
301.04
ų
晶胞参数 a
7.9397
Å
晶胞参数 b
7.9397
Å
晶胞参数 c
4.7755
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
La2NbPb2
Pb
4.00 · 40.0%
Nb
2.00 · 20.0%
La
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3312
eV/atom
形成能
-0.1569
eV/atom
校正后总能量
-56.2515
eV
原始总能量
-56.2515
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
11.0951
总磁矩
3.5735
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Nb LaPb

计算时间

2017-07-15 18:18:18

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: agm003003182).

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 agm003003182
data_agm003003182
_cell_length_a     7.93968
_cell_length_b     7.93968
_cell_length_c     4.77548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.03925
_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 0.36068 0.86068 0.00000 1.00000
  Pb2 Pb 0.86068 0.63932 0.00000 1.00000
  Pb3 Pb 0.63932 0.13932 0.00000 1.00000
  Pb4 Pb 0.13932 0.36068 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  La1 La 0.17147 0.67147 0.50000 1.00000
  La2 La 0.67147 0.82853 0.50000 1.00000
  La3 La 0.82853 0.32853 0.50000 1.00000
  La4 La 0.32853 0.17147 0.50000 1.00000
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