Mn5V2Pb3O16

Alexandria ALEX

Alex-ID: agm003233644 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Mn5V2Pb3O16

Alex-ID

agm003233644

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

339.10

Å³

晶胞参数 a

5.8361

晶胞参数 b

5.8361

晶胞参数 c

11.4959

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

Mn5V2Pb3O16

5.00 · 19.2%

2.00 · 7.7%

3.00 · 11.5%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0060

eV/atom

形成能

-2.0155

eV/atom

校正后总能量

-206.9431

原始总能量

-183.9382

电子结构

间接带隙

0.5769

直接带隙

0.7014

费米能级态密度

-0.1603

总磁矩

19.0000

μB

其他信息

原型 ID

A2B3C5D16_3_spg164

分解产物

Mn2O3 MnPbO3 V2Pb2O7

计算时间

2021-12-12 06:18:09.561424

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: agm003233644).

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 agm003233644
data_agm003233644
_cell_length_a     5.83611
_cell_length_b     5.83611
_cell_length_c     11.49593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.09546
_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
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.30848 1.00000
  Mn3 Mn 0.00000 0.00000 0.69152 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  V1 V 0.33333 0.66667 0.86293 1.00000
  V2 V 0.66667 0.33333 0.13707 1.00000
  Pb1 Pb 0.33333 0.66667 0.23575 1.00000
  Pb2 Pb 0.66667 0.33333 0.76425 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17696 0.35391 0.40573 1.00000
  O2 O 0.66667 0.33333 0.98988 1.00000
  O3 O 0.16575 0.83425 0.81749 1.00000
  O4 O 0.35391 0.17696 0.59427 1.00000
  O5 O 0.33333 0.66667 0.58444 1.00000
  O6 O 0.16575 0.33150 0.81749 1.00000
  O7 O 0.82304 0.64609 0.59427 1.00000
  O8 O 0.64609 0.82304 0.40573 1.00000
  O9 O 0.82304 0.17696 0.59427 1.00000
  O10 O 0.33333 0.66667 0.01012 1.00000
  O11 O 0.33150 0.16575 0.18251 1.00000
  O12 O 0.17696 0.82304 0.40573 1.00000
  O13 O 0.83425 0.16575 0.18251 1.00000
  O14 O 0.83425 0.66850 0.18251 1.00000
  O15 O 0.66850 0.83425 0.81749 1.00000
  O16 O 0.66667 0.33333 0.41556 1.00000

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