Nd2PbO5

Alexandria ALEX

Alex-ID: agm005889302 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Nd2PbO5

Alex-ID

agm005889302

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

532.07

Å³

晶胞参数 a

3.9574

晶胞参数 b

11.1780

晶胞参数 c

12.0280

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2PbO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0351

eV/atom

形成能

-2.8815

eV/atom

校正后总能量

-244.3840

原始总能量

-230.3382

电子结构

间接带隙

1.4941

直接带隙

1.5101

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_317_spg62

分解产物

Nd2Pb2O7 Nd2O3

计算时间

2023-09-03 04:48:11

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: agm005889302).

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 agm005889302
data_agm005889302
_cell_length_a     3.95740
_cell_length_b     11.17803
_cell_length_c     12.02805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.07201
_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 0.25000 0.62809 0.06438 1.00000
  Nd2 Nd 0.75000 0.37191 0.93562 1.00000
  Nd3 Nd 0.75000 0.87191 0.56438 1.00000
  Nd4 Nd 0.25000 0.12809 0.43562 1.00000
  Nd5 Nd 0.25000 0.12122 0.76775 1.00000
  Nd6 Nd 0.75000 0.87878 0.23225 1.00000
  Nd7 Nd 0.75000 0.37878 0.26775 1.00000
  Nd8 Nd 0.25000 0.62122 0.73225 1.00000
  Pb1 Pb 0.75000 0.83660 0.89287 1.00000
  Pb2 Pb 0.25000 0.16340 0.10713 1.00000
  Pb3 Pb 0.25000 0.66340 0.39287 1.00000
  Pb4 Pb 0.75000 0.33660 0.60713 1.00000
  O1 O 0.25000 0.75160 0.89517 1.00000
  O2 O 0.75000 0.24840 0.10483 1.00000
  O3 O 0.75000 0.74840 0.39517 1.00000
  O4 O 0.25000 0.25160 0.60483 1.00000
  O5 O 0.25000 0.48865 0.33561 1.00000
  O6 O 0.75000 0.51135 0.66439 1.00000
  O7 O 0.75000 0.01135 0.83561 1.00000
  O8 O 0.25000 0.98865 0.16439 1.00000
  O9 O 0.25000 0.72952 0.55739 1.00000
  O10 O 0.75000 0.27048 0.44261 1.00000
  O11 O 0.75000 0.77048 0.05739 1.00000
  O12 O 0.25000 0.22952 0.94261 1.00000
  O13 O 0.75000 0.74988 0.73291 1.00000
  O14 O 0.25000 0.25012 0.26709 1.00000
  O15 O 0.25000 0.75012 0.23291 1.00000
  O16 O 0.75000 0.24988 0.76709 1.00000
  O17 O 0.25000 0.99354 0.60149 1.00000
  O18 O 0.75000 0.00646 0.39851 1.00000
  O19 O 0.75000 0.50646 0.10149 1.00000
  O20 O 0.25000 0.49354 0.89851 1.00000

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