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NpAg(PbO3)2

Alexandria ALEX

Alex-ID: agm004934697 · 空间群: P1 (#1)

基础信息

化学式
NpAg(PbO3)2
Alex-ID
agm004934697
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
165.16
ų
晶胞参数 a
6.1083
Å
晶胞参数 b
6.1975
Å
晶胞参数 c
6.1424
Å
α 角
59.32
°
β 角
61.11
°
γ 角
60.23
°

组成

元素组成(原子分数)
组成信息
化学式
NpAg(PbO3)2
Np
1.00 · 10.0%
Ag
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-2.0273
eV/atom
校正后总能量
-73.2305
eV
原始总能量
-69.0168
eV

电子结构

间接带隙
0.6743
eV
直接带隙
0.6831
eV
费米能级态密度
-0.4919
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Pb3O4 Ag5(PbO3)2 NpPbO4

计算时间

2022-07-29 06:32:38.863603

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: agm004934697).

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 agm004934697
data_agm004934697
_cell_length_a     6.10828
_cell_length_b     6.19748
_cell_length_c     6.14240
_cell_angle_alpha  59.31784
_cell_angle_beta   61.11368
_cell_angle_gamma  60.22558
_cell_volume       165.15576
_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
  Np1 Np 0.31940 0.32337 0.03656 1.00000
  Ag1 Ag 0.80047 0.80495 0.58968 1.00000
  Pb1 Pb 0.55744 0.52613 0.36804 1.00000
  Pb2 Pb 0.01896 0.03028 0.91946 1.00000
  O1 O 0.57433 0.18399 0.24802 1.00000
  O2 O 0.19683 0.00899 0.24749 1.00000
  O3 O 0.99725 0.55634 0.24782 1.00000
  O4 O 0.43188 0.64472 0.79769 1.00000
  O5 O 0.64616 0.13925 0.77567 1.00000
  O6 O 0.11889 0.44357 0.78478 1.00000
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