Mn3V2Co3O16

Alexandria ALEX

Alex-ID: agm005239055 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Mn3V2Co3O16

Alex-ID

agm005239055

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

250.57

Å³

晶胞参数 a

5.7160

晶胞参数 b

5.7160

晶胞参数 c

8.8484

α 角

89.19

β 角

89.19

γ 角

60.09

组成

元素组成（原子分数）

组成信息

化学式

Mn3V2Co3O16

3.00 · 12.5%

2.00 · 8.3%

3.00 · 12.5%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0831

eV/atom

形成能

-1.6902

eV/atom

校正后总能量

-187.0129

原始总能量

-161.7477

电子结构

间接带隙

0.2383

直接带隙

0.2427

费米能级态密度

1.1174

总磁矩

10.0799

μB

其他信息

原型 ID

A2B3C3D16_1_spg8

分解产物

Mn2V4O13 Co3O4 MnO2 CoO8

计算时间

2023-05-09 22:16:59.136887

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: agm005239055).

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 agm005239055
data_agm005239055
_cell_length_a     5.71598
_cell_length_b     5.71598
_cell_length_c     8.84838
_cell_angle_alpha  89.19362
_cell_angle_beta   89.19362
_cell_angle_gamma  60.09419
_cell_volume       250.57037
_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 0.17312 0.17312 0.21227 1.00000
  Mn2 Mn 0.83317 0.34012 0.71495 1.00000
  Mn3 Mn 0.34012 0.83317 0.71495 1.00000
  V1 V 0.34063 0.34063 0.49904 1.00000
  V2 V 0.67475 0.67475 0.00114 1.00000
  Co1 Co 0.66352 0.17159 0.21361 1.00000
  Co2 Co 0.17159 0.66352 0.21361 1.00000
  Co3 Co 0.83207 0.83207 0.71134 1.00000
  O1 O 0.65891 0.17292 0.59496 1.00000
  O2 O 0.47928 0.47928 0.33539 1.00000
  O3 O 0.34165 0.34165 0.10559 1.00000
  O4 O 0.99553 0.99553 0.30828 1.00000
  O5 O 0.99996 0.99996 0.81666 1.00000
  O6 O 0.17292 0.65891 0.59496 1.00000
  O7 O 0.48251 0.04332 0.33695 1.00000
  O8 O 0.04332 0.48251 0.33695 1.00000
  O9 O 0.83177 0.83177 0.09742 1.00000
  O10 O 0.17308 0.17308 0.59310 1.00000
  O11 O 0.95905 0.52419 0.83820 1.00000
  O12 O 0.52419 0.95905 0.83820 1.00000
  O13 O 0.66891 0.66891 0.60209 1.00000
  O14 O 0.83166 0.34691 0.09638 1.00000
  O15 O 0.52029 0.52029 0.84004 1.00000
  O16 O 0.34691 0.83166 0.09638 1.00000

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