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Pm4Nd2Pb3O2

Alexandria ALEX

Alex-ID: agm004489697 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pm4Nd2Pb3O2
Alex-ID
agm004489697
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
303.65
ų
晶胞参数 a
4.8134
Å
晶胞参数 b
4.8134
Å
晶胞参数 c
13.5409
Å
α 角
100.24
°
β 角
100.24
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4Nd2Pb3O2
Pm
4.00 · 36.4%
Nd
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
0.0477
eV/atom
形成能
-1.5070
eV/atom
校正后总能量
-66.1662
eV
原始总能量
-64.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
5.5589
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Pm5Pb3 Pm4Pb3 Nd5Pb3O Pm2O3

计算时间

2022-06-18 05:27:12.956023

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: agm004489697).

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 agm004489697
data_agm004489697
_cell_length_a     4.81338
_cell_length_b     4.81338
_cell_length_c     13.54092
_cell_angle_alpha  100.23782
_cell_angle_beta   100.23782
_cell_angle_gamma  90.00000
_cell_volume       303.65194
_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
  Pm1 Pm 0.41709 0.91709 0.83418 1.00000
  Pm2 Pm 0.91709 0.41709 0.83418 1.00000
  Pm3 Pm 0.08291 0.58291 0.16582 1.00000
  Pm4 Pm 0.58291 0.08291 0.16582 1.00000
  Nd1 Nd 0.30622 0.30622 0.61244 1.00000
  Nd2 Nd 0.69378 0.69378 0.38756 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17847 0.17846 0.35693 1.00000
  Pb3 Pb 0.82154 0.82154 0.64307 1.00000
  O1 O 0.40029 0.40029 0.80058 1.00000
  O2 O 0.59971 0.59971 0.19942 1.00000
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