导航

HEAS Data Platform · 材料科学计算数据库

Nd5Sm8Pb

Alexandria ALEX

Alex-ID: agm006110165 · 空间群: C2 (#5)

基础信息

化学式
Nd5Sm8Pb
Alex-ID
agm006110165
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
486.81
ų
晶胞参数 a
8.8336
Å
晶胞参数 b
8.5612
Å
晶胞参数 c
8.8335
Å
α 角
116.05
°
β 角
117.90
°
γ 角
96.31
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5Sm8Pb
Nd
5.00 · 35.7%
Sm
8.00 · 57.1%
Pb
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.2080
eV/atom
形成能
0.1038
eV/atom
校正后总能量
-63.9048
eV
原始总能量
-63.9048
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
19.0363
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_128_spg5

分解产物

Nd3Sm5 NdSm5 Nd3Sm2Pb3

计算时间

2023-08-11 07:51:34.032469

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: agm006110165).

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 agm006110165
data_agm006110165
_cell_length_a     8.83363
_cell_length_b     8.56123
_cell_length_c     8.83354
_cell_angle_alpha  116.04748
_cell_angle_beta   117.89768
_cell_angle_gamma  96.30965
_cell_volume       486.81373
_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 0.89523 0.22955 0.02207 1.00000
  Nd2 Nd 0.07676 0.06780 0.32491 1.00000
  Nd3 Nd 0.79251 0.77045 0.66565 1.00000
  Nd4 Nd 0.50246 1.00000 0.50245 1.00000
  Nd5 Nd 0.25712 0.93218 0.00898 1.00000
  Sm1 Sm 0.89670 0.57493 0.94588 1.00000
  Sm2 Sm 0.05319 0.13735 0.72151 1.00000
  Sm3 Sm 0.77675 0.29825 0.42047 1.00000
  Sm4 Sm 0.50599 0.27286 0.93774 1.00000
  Sm5 Sm 0.66481 0.72710 0.23311 1.00000
  Sm6 Sm 0.58416 0.86267 0.91583 1.00000
  Sm7 Sm 0.37096 0.42507 0.32181 1.00000
  Sm8 Sm 0.12226 0.70177 0.47851 1.00000
  Pb1 Pb 0.25109 0.50003 0.75110 1.00000
获取直接链接