Co3MoP2Pb3O14

Alexandria ALEX

Alex-ID: agm010831014 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

Co3MoP2Pb3O14

Alex-ID

agm010831014

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

329.49

Å³

晶胞参数 a

8.5188

晶胞参数 b

8.5188

晶胞参数 c

5.2428

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Co3MoP2Pb3O14

3.00 · 13.0%

1.00 · 4.3%

2.00 · 8.7%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-2.0318

eV/atom

校正后总能量

-170.2942

原始总能量

-151.3091

电子结构

间接带隙

2.0115

直接带隙

2.0644

费米能级态密度

0.0000

总磁矩

9.0152

μB

其他信息

原型 ID

AB2C3D3E14_0_spg150

分解产物

Co3(PO4)2 CoO P2Pb3O8 MoPbO4

计算时间

2024-04-08 18:11:32

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: agm010831014).

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 agm010831014
data_agm010831014
_cell_length_a     8.51875
_cell_length_b     8.51875
_cell_length_c     5.24283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.49438
_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
  Co1 Co 0.74755 0.74755 0.00000 1.00000
  Co2 Co 0.00000 0.25245 0.00000 1.00000
  Co3 Co 0.25245 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.94533 1.00000
  P2 P 0.66667 0.33333 0.05467 1.00000
  Pb1 Pb 0.00000 0.59750 0.50000 1.00000
  Pb2 Pb 0.59750 0.00000 0.50000 1.00000
  Pb3 Pb 0.40250 0.40250 0.50000 1.00000
  O1 O 0.91105 0.78573 0.71563 1.00000
  O2 O 0.87469 0.08895 0.71563 1.00000
  O3 O 0.21427 0.12531 0.71563 1.00000
  O4 O 0.12531 0.21427 0.28437 1.00000
  O5 O 0.08895 0.87469 0.28437 1.00000
  O6 O 0.78573 0.91105 0.28437 1.00000
  O7 O 0.33333 0.66667 0.23812 1.00000
  O8 O 0.66667 0.33333 0.76188 1.00000
  O9 O 0.52387 0.72048 0.82999 1.00000
  O10 O 0.19661 0.47613 0.82999 1.00000
  O11 O 0.27952 0.80339 0.82999 1.00000
  O12 O 0.80339 0.27952 0.17001 1.00000
  O13 O 0.47613 0.19661 0.17001 1.00000
  O14 O 0.72048 0.52387 0.17001 1.00000

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