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Nd2YPb3

Alexandria ALEX

Alex-ID: agm005709747 · 空间群: Cmmm (#65)

基础信息

化学式
Nd2YPb3
Alex-ID
agm005709747
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
354.23
ų
晶胞参数 a
5.0321
Å
晶胞参数 b
8.0751
Å
晶胞参数 c
9.1492
Å
α 角
90.00
°
β 角
90.00
°
γ 角
72.32
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2YPb3
Nd
4.00 · 33.3%
Y
2.00 · 16.7%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0738
eV/atom
形成能
-0.4989
eV/atom
校正后总能量
-60.2528
eV
原始总能量
-60.2528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
10.1982
总磁矩
0.0252
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Nd2Y3Pb4 NdPb2 NdPb

计算时间

2023-08-30 00:17:09.173406

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: agm005709747).

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 agm005709747
data_agm005709747
_cell_length_a     5.03214
_cell_length_b     8.07511
_cell_length_c     9.14920
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99997
_cell_angle_gamma  72.32364
_cell_volume       354.22600
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33319 0.33350 0.50000 1.00000
  Nd4 Nd 0.66681 0.66650 0.50000 1.00000
  Y1 Y 0.33227 0.33554 0.00000 1.00000
  Y2 Y 0.66773 0.66446 1.00000 1.00000
  Pb1 Pb 0.83185 0.33600 0.75456 1.00000
  Pb2 Pb 0.50002 0.00000 0.24602 1.00000
  Pb3 Pb 0.16815 0.66400 0.24544 1.00000
  Pb4 Pb 0.83190 0.33600 0.24544 1.00000
  Pb5 Pb 0.16810 0.66400 0.75456 1.00000
  Pb6 Pb 0.49998 1.00000 0.75398 1.00000
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