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Nd4Y2Pb3O2

Alexandria ALEX

Alex-ID: agm004489282 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Nd4Y2Pb3O2
Alex-ID
agm004489282
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
300.85
ų
晶胞参数 a
4.8301
Å
晶胞参数 b
4.8301
Å
晶胞参数 c
13.3402
Å
α 角
100.43
°
β 角
100.43
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Y2Pb3O2
Nd
4.00 · 36.4%
Y
2.00 · 18.2%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1131
eV/atom
形成能
-1.4815
eV/atom
校正后总能量
-69.3530
eV
原始总能量
-67.9484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1439
eV
费米能级态密度
4.1965
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_0_spg139

分解产物

Nd3Y2Pb3 Nd5Pb3 Nd4Pb3 Y2O3

计算时间

2022-06-18 06:15:57.055487

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: agm004489282).

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 agm004489282
data_agm004489282
_cell_length_a     4.83011
_cell_length_b     4.83011
_cell_length_c     13.34020
_cell_angle_alpha  100.43011
_cell_angle_beta   100.43011
_cell_angle_gamma  90.00000
_cell_volume       300.85351
_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 0.41551 0.91551 0.83102 1.00000
  Nd2 Nd 0.91551 0.41551 0.83102 1.00000
  Nd3 Nd 0.08449 0.58449 0.16898 1.00000
  Nd4 Nd 0.58449 0.08449 0.16898 1.00000
  Y1 Y 0.30611 0.30611 0.61222 1.00000
  Y2 Y 0.69389 0.69389 0.38778 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.18175 0.18175 0.36349 1.00000
  Pb3 Pb 0.81825 0.81825 0.63651 1.00000
  O1 O 0.39406 0.39406 0.78811 1.00000
  O2 O 0.60594 0.60594 0.21189 1.00000
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