Nd2Sm4Pb3O2

Alexandria ALEX

Alex-ID: agm004489686 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Nd2Sm4Pb3O2

Alex-ID

agm004489686

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

299.87

Å³

晶胞参数 a

4.7906

晶胞参数 b

4.7906

晶胞参数 c

13.4980

α 角

100.22

β 角

100.22

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2Sm4Pb3O2

2.00 · 18.2%

4.00 · 36.4%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0537

eV/atom

形成能

-1.5097

eV/atom

校正后总能量

-66.0868

原始总能量

-64.6822

电子结构

间接带隙

0.0000

直接带隙

0.0315

费米能级态密度

6.1808

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Sm5Pb3O Nd5Pb3O Nd3Sm2Pb3 Sm2O3

计算时间

2022-06-18 05:27:28.567737

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: agm004489686).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004489686
data_agm004489686
_cell_length_a     4.79062
_cell_length_b     4.79062
_cell_length_c     13.49798
_cell_angle_alpha  100.22167
_cell_angle_beta   100.22167
_cell_angle_gamma  90.00000
_cell_volume       299.86539
_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 0.30624 0.30624 0.61248 1.00000
  Nd2 Nd 0.69376 0.69376 0.38752 1.00000
  Sm1 Sm 0.41724 0.91724 0.83448 1.00000
  Sm2 Sm 0.91724 0.41724 0.83448 1.00000
  Sm3 Sm 0.08276 0.58276 0.16552 1.00000
  Sm4 Sm 0.58276 0.08276 0.16552 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17805 0.17805 0.35609 1.00000
  Pb3 Pb 0.82195 0.82195 0.64391 1.00000
  O1 O 0.40131 0.40131 0.80262 1.00000
  O2 O 0.59869 0.59869 0.19738 1.00000

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