Na3P6(PbO9)2

Alexandria ALEX

Alex-ID: agm003238367 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na3P6(PbO9)2

Alex-ID

agm003238367

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

434.57

Å³

晶胞参数 a

8.1643

晶胞参数 b

7.8816

晶胞参数 c

8.0794

α 角

116.57

β 角

103.66

γ 角

97.62

组成

元素组成（原子分数）

组成信息

化学式

Na3P6(PbO9)2

3.00 · 10.3%

6.00 · 20.7%

2.00 · 6.9%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.0538

eV/atom

形成能

-2.4841

eV/atom

校正后总能量

-205.1186

原始总能量

-192.4774

电子结构

间接带隙

0.6891

直接带隙

0.7689

费米能级态密度

-0.2482

总磁矩

1.0002

μB

其他信息

原型 ID

A2B3C6D18_1_spg2

分解产物

Na4P6PbO18 NaP5Pb2O15 P2Pb2O7 P

计算时间

2021-12-15 06:10:15.746829

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: agm003238367).

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

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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 agm003238367
data_agm003238367
_cell_length_a     8.16435
_cell_length_b     7.88161
_cell_length_c     8.07936
_cell_angle_alpha  116.56560
_cell_angle_beta   103.65701
_cell_angle_gamma  97.61544
_cell_volume       434.56707
_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
  Na1 Na 0.34970 0.63746 0.45126 1.00000
  Na2 Na 0.65030 0.36254 0.54874 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  P1 P 0.01930 0.23235 0.28380 1.00000
  P2 P 0.98070 0.76765 0.71620 1.00000
  P3 P 0.26551 0.36690 0.67469 1.00000
  P4 P 0.73449 0.63310 0.32531 1.00000
  P5 P 0.74336 0.99745 0.66124 1.00000
  P6 P 0.25664 0.00255 0.33876 1.00000
  Pb1 Pb 0.37751 0.16128 0.02020 1.00000
  Pb2 Pb 0.62249 0.83872 0.97980 1.00000
  O1 O 0.08076 0.34199 0.52240 1.00000
  O2 O 0.91924 0.65801 0.47760 1.00000
  O3 O 0.23046 0.79354 0.29047 1.00000
  O4 O 0.76954 0.20646 0.70953 1.00000
  O5 O 0.82247 0.17657 0.20889 1.00000
  O6 O 0.17753 0.82343 0.79111 1.00000
  O7 O 0.24191 0.41245 0.86585 1.00000
  O8 O 0.75809 0.58755 0.13415 1.00000
  O9 O 0.58657 0.50188 0.33339 1.00000
  O10 O 0.41343 0.49812 0.66661 1.00000
  O11 O 0.28313 0.13982 0.57068 1.00000
  O12 O 0.71687 0.86018 0.42932 1.00000
  O13 O 0.40186 0.09881 0.29472 1.00000
  O14 O 0.59814 0.90119 0.70528 1.00000
  O15 O 0.12288 0.34873 0.21961 1.00000
  O16 O 0.87712 0.65127 0.78039 1.00000
  O17 O 0.07268 0.02609 0.23239 1.00000
  O18 O 0.92732 0.97391 0.76761 1.00000

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