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AsPbO4

Alexandria ALEX

Alex-ID: agm005286544 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
AsPbO4
Alex-ID
agm005286544
元素数
3
位点数
12
空间群
P2/c (#13)
晶系
monoclinic
体积
181.24
ų
晶胞参数 a
5.9978
Å
晶胞参数 b
4.9770
Å
晶胞参数 c
6.0845
Å
α 角
86.23
°
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
AsPbO4
As
2.00 · 16.7%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1282
eV/atom
形成能
-1.5020
eV/atom
校正后总能量
-74.4056
eV
原始总能量
-68.7873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0788
eV
费米能级态密度
1.1953
总磁矩
1.9761
μB

其他信息

原型 ID

ABC4_39_spg7

分解产物

As2PbO6 PbO2

计算时间

2023-05-05 07:25:20.145545

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: agm005286544).

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 agm005286544
data_agm005286544
_cell_length_a     5.99782
_cell_length_b     4.97696
_cell_length_c     6.08454
_cell_angle_alpha  86.23238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.23661
_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
  As1 As 0.74503 0.00000 0.25000 1.00000
  As2 As 0.25497 0.00000 0.75000 1.00000
  Pb1 Pb 0.27133 0.50000 0.25000 1.00000
  Pb2 Pb 0.72867 0.50000 0.75000 1.00000
  O1 O 0.91234 0.81701 0.07686 1.00000
  O2 O 0.08766 0.18299 0.92314 1.00000
  O3 O 0.91234 0.18299 0.42314 1.00000
  O4 O 0.08766 0.81701 0.57686 1.00000
  O5 O 0.59086 0.75923 0.39615 1.00000
  O6 O 0.40914 0.24077 0.60385 1.00000
  O7 O 0.59086 0.24077 0.10385 1.00000
  O8 O 0.40914 0.75923 0.89615 1.00000
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