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Nd3PbS2

Alexandria ALEX

Alex-ID: agm005804332 · 空间群: Cmcm (#63)

基础信息

化学式
Nd3PbS2
Alex-ID
agm005804332
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
331.73
ų
晶胞参数 a
4.8803
Å
晶胞参数 b
7.2346
Å
晶胞参数 c
9.9804
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.71
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3PbS2
Nd
6.00 · 50.0%
Pb
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2497
eV/atom
形成能
-1.5172
eV/atom
校正后总能量
-70.7666
eV
原始总能量
-68.1127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
6.8391
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_924_spg65

分解产物

NdPb2 Nd5Pb3S NdS

计算时间

2023-08-25 04:11:33.399452

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: agm005804332).

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 agm005804332
data_agm005804332
_cell_length_a     4.88031
_cell_length_b     7.23458
_cell_length_c     9.98043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.71188
_cell_volume       331.72963
_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 0.62870 0.25740 0.05243 1.00000
  Nd2 Nd 0.10109 0.20218 0.75000 1.00000
  Nd3 Nd 0.62870 0.25740 0.44757 1.00000
  Nd4 Nd 0.89891 0.79782 0.25000 1.00000
  Nd5 Nd 0.37130 0.74260 0.94757 1.00000
  Nd6 Nd 0.37130 0.74260 0.55243 1.00000
  Pb1 Pb 0.22539 0.45079 0.25000 1.00000
  Pb2 Pb 0.77461 0.54921 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.48187 0.96374 0.25000 1.00000
  S4 S 0.51813 0.03626 0.75000 1.00000
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