TiNb2Co(PbO3)4

Alexandria ALEX

Alex-ID: agm011278298 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

TiNb2Co(PbO3)4

Alex-ID

agm011278298

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

276.25

Å³

晶胞参数 a

5.8028

晶胞参数 b

5.9435

晶胞参数 c

8.0098

α 角

90.00

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

TiNb2Co(PbO3)4

1.00 · 5.0%

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0336

eV/atom

形成能

-2.3377

eV/atom

校正后总能量

-156.2443

原始总能量

-145.9428

电子结构

间接带隙

2.0708

直接带隙

2.0858

费米能级态密度

0.0000

总磁矩

2.9933

μB

其他信息

原型 ID

ABC2D4E12_29_spg83

分解产物

Nb10Pb14O39 TiPbO3 CoO PbO

计算时间

2024-12-07 09:49:58.915472

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: agm011278298).

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 agm011278298
data_agm011278298
_cell_length_a     5.80281
_cell_length_b     5.94354
_cell_length_c     8.00978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.25088
_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
  Ti1 Ti 0.50000 0.98421 0.00000 1.00000
  Nb1 Nb 0.50000 0.00971 0.50000 1.00000
  Nb2 Nb 0.00000 0.48454 0.00000 1.00000
  Co1 Co 0.00000 0.50361 0.50000 1.00000
  Pb1 Pb 0.00000 0.95414 0.25450 1.00000
  Pb2 Pb 0.50000 0.45929 0.27078 1.00000
  Pb3 Pb 0.00000 0.95414 0.74550 1.00000
  Pb4 Pb 0.50000 0.45929 0.72922 1.00000
  O1 O 0.00000 0.55742 0.24093 1.00000
  O2 O 0.50000 0.04141 0.24487 1.00000
  O3 O 0.00000 0.55742 0.75907 1.00000
  O4 O 0.50000 0.04141 0.75513 1.00000
  O5 O 0.72959 0.28289 0.50000 1.00000
  O6 O 0.24979 0.79377 0.50000 1.00000
  O7 O 0.74727 0.28331 0.00000 1.00000
  O8 O 0.25086 0.79474 0.00000 1.00000
  O9 O 0.27041 0.28289 0.50000 1.00000
  O10 O 0.75021 0.79377 0.50000 1.00000
  O11 O 0.25273 0.28331 0.00000 1.00000
  O12 O 0.74914 0.79474 0.00000 1.00000

获取直接链接