Nb6Pb4O19

Alexandria ALEX

Alex-ID: agm009098078 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Nb6Pb4O19

Alex-ID

agm009098078

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

917.60

Å³

晶胞参数 a

13.1103

晶胞参数 b

13.1103

晶胞参数 c

13.1103

α 角

146.53

β 角

131.84

γ 角

59.92

组成

元素组成（原子分数）

组成信息

化学式

Nb6Pb4O19

12.00 · 20.7%

8.00 · 13.8%

38.00 · 65.5%

能量与稳定性

凸包上方能量

0.0312

eV/atom

形成能

-2.6575

eV/atom

校正后总能量

-493.0522

原始总能量

-466.3651

电子结构

间接带隙

1.7852

直接带隙

1.8838

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

A4B6C19_3_spg74

分解产物

Nb4Pb3O13 Nb2PbO6

计算时间

2025-04-01 04:57:11

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: agm009098078).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009098078
data_agm009098078
_cell_length_a     13.11029
_cell_length_b     13.11029
_cell_length_c     13.11029
_cell_angle_alpha  146.52625
_cell_angle_beta   131.83626
_cell_angle_gamma  59.92437
_cell_volume       917.60322
_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
  Nb1 Nb 0.33258 0.83467 0.49791 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.66826 0.66826 0.50000 1.00000
  Nb4 Nb 0.33174 0.33174 0.50000 1.00000
  Nb5 Nb 0.66826 0.16826 0.00000 1.00000
  Nb6 Nb 0.33174 0.83174 0.00000 1.00000
  Nb7 Nb 0.83676 0.33467 0.50209 1.00000
  Nb8 Nb 0.66742 0.16533 0.50209 1.00000
  Nb9 Nb 0.00000 0.50000 0.50000 1.00000
  Nb10 Nb 0.00000 0.00000 0.50000 1.00000
  Nb11 Nb 0.00000 0.50000 0.00000 1.00000
  Nb12 Nb 0.16324 0.66533 0.49791 1.00000
  Pb1 Pb 0.31622 0.33299 0.98323 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.68378 0.66701 0.01677 1.00000
  Pb6 Pb 0.84976 0.83299 0.01677 1.00000
  Pb7 Pb 0.00000 0.00000 0.00000 1.00000
  Pb8 Pb 0.15024 0.16701 0.98323 1.00000
  O1 O 0.40044 0.82509 0.18353 1.00000
  O2 O 0.40044 0.21691 0.57535 1.00000
  O3 O 0.36224 0.91603 0.44620 1.00000
  O4 O 0.34322 0.25000 0.09322 1.00000
  O5 O 0.59956 0.78309 0.42465 1.00000
  O6 O 0.48016 0.04585 0.81943 1.00000
  O7 O 0.59956 0.17491 0.81647 1.00000
  O8 O 0.48016 0.66073 0.43432 1.00000
  O9 O 0.60398 0.42033 0.18365 1.00000
  O10 O 0.73668 0.92033 0.81635 1.00000
  O11 O 0.39602 0.57967 0.81635 1.00000
  O12 O 0.51984 0.95415 0.18057 1.00000
  O13 O 0.72642 0.54585 0.56568 1.00000
  O14 O 0.85844 0.28309 0.18353 1.00000
  O15 O 0.85844 0.67491 0.57535 1.00000
  O16 O 0.72642 0.16073 0.18057 1.00000
  O17 O 0.65678 0.75000 0.90678 1.00000
  O18 O 0.51984 0.33927 0.56568 1.00000
  O19 O 0.67797 0.25000 0.42797 1.00000
  O20 O 0.96983 0.41603 0.55380 1.00000
  O21 O 0.63776 0.08397 0.55380 1.00000
  O22 O 0.93321 0.12003 0.43102 1.00000
  O23 O 0.81099 0.99781 0.43102 1.00000
  O24 O 0.93321 0.50219 0.81318 1.00000
  O25 O 0.14156 0.71691 0.81647 1.00000
  O26 O 0.14156 0.32509 0.42465 1.00000
  O27 O 0.81099 0.37997 0.81318 1.00000
  O28 O 0.93352 0.75000 0.18352 1.00000
  O29 O 0.06648 0.25000 0.81648 1.00000
  O30 O 0.06679 0.87997 0.56898 1.00000
  O31 O 0.06679 0.49781 0.18682 1.00000
  O32 O 0.18901 0.00219 0.56898 1.00000
  O33 O 0.18901 0.62003 0.18682 1.00000
  O34 O 0.03017 0.58397 0.44620 1.00000
  O35 O 0.32203 0.75000 0.57203 1.00000
  O36 O 0.27358 0.45415 0.43432 1.00000
  O37 O 0.27358 0.83927 0.81943 1.00000
  O38 O 0.26332 0.07967 0.18365 1.00000

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