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Nd7Pb4C

Alexandria ALEX

Alex-ID: agm003667088 · 空间群: C2/m (#12)

基础信息

化学式
Nd7Pb4C
Alex-ID
agm003667088
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
405.76
ų
晶胞参数 a
5.2877
Å
晶胞参数 b
9.7631
Å
晶胞参数 c
8.6772
Å
α 角
77.03
°
β 角
72.26
°
γ 角
74.29
°

组成

元素组成(原子分数)
组成信息
化学式
Nd7Pb4C
Nd
7.00 · 58.3%
Pb
4.00 · 33.3%
C
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2788
eV/atom
形成能
-0.2254
eV/atom
校正后总能量
-60.1689
eV
原始总能量
-60.1689
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
5.7880
总磁矩
-0.0002
μB

其他信息

原型 ID

AB4C7_98_spg12

分解产物

Nd4Pb3 Nd3PbC

计算时间

2022-04-08 16:19:15.959784

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: agm003667088).

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 agm003667088
data_agm003667088
_cell_length_a     5.28771
_cell_length_b     9.76313
_cell_length_c     8.67723
_cell_angle_alpha  77.02550
_cell_angle_beta   72.26055
_cell_angle_gamma  74.28811
_cell_volume       405.76117
_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
  Nd1 Nd 0.78329 0.86675 0.56666 1.00000
  Nd2 Nd 0.21671 0.13325 0.43334 1.00000
  Nd3 Nd 0.06490 0.75493 0.11527 1.00000
  Nd4 Nd 0.93510 0.24507 0.88473 1.00000
  Nd5 Nd 0.36197 0.53783 0.73824 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.63803 0.46217 0.26176 1.00000
  Pb1 Pb 0.58076 0.22366 0.61482 1.00000
  Pb2 Pb 0.41924 0.77634 0.38518 1.00000
  Pb3 Pb 0.72303 0.65694 0.89700 1.00000
  Pb4 Pb 0.27697 0.34306 0.10300 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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