Mn3Nb2Co3O16

Alexandria ALEX

Alex-ID: agm005266083 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Mn3Nb2Co3O16

Alex-ID

agm005266083

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

267.02

Å³

晶胞参数 a

5.7565

晶胞参数 b

5.7565

晶胞参数 c

9.3016

α 角

88.93

β 角

88.93

γ 角

60.06

组成

元素组成（原子分数）

组成信息

化学式

Mn3Nb2Co3O16

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

0.0858

eV/atom

形成能

-1.8995

eV/atom

校正后总能量

-193.9380

原始总能量

-172.0368

电子结构

间接带隙

0.2209

直接带隙

0.2245

费米能级态密度

0.9059

总磁矩

10.0834

μB

其他信息

原型 ID

A2B3C3D16_1_spg8

分解产物

MnO2 Nb2O5 Co3O4 CoO8

计算时间

2023-05-09 22:03:17.951106

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: agm005266083).

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 agm005266083
data_agm005266083
_cell_length_a     5.75645
_cell_length_b     5.75645
_cell_length_c     9.30163
_cell_angle_alpha  88.92749
_cell_angle_beta   88.92749
_cell_angle_gamma  60.05580
_cell_volume       267.01888
_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 0.82759 0.82759 0.78596 1.00000
  Mn2 Mn 0.66242 0.16769 0.28370 1.00000
  Mn3 Mn 0.16769 0.66242 0.28370 1.00000
  Nb1 Nb 0.65871 0.65871 0.50247 1.00000
  Nb2 Nb 0.32307 0.32307 0.00099 1.00000
  Co1 Co 0.82944 0.33448 0.78511 1.00000
  Co2 Co 0.33448 0.82944 0.78511 1.00000
  Co3 Co 0.16806 0.16806 0.28706 1.00000
  O1 O 0.83449 0.32707 0.40046 1.00000
  O2 O 0.51816 0.51816 0.67102 1.00000
  O3 O 0.65801 0.65801 0.88728 1.00000
  O4 O 0.00502 0.00502 0.69364 1.00000
  O5 O 0.00161 0.00161 0.18574 1.00000
  O6 O 0.32707 0.83449 0.40046 1.00000
  O7 O 0.96130 0.51708 0.66896 1.00000
  O8 O 0.51708 0.96130 0.66896 1.00000
  O9 O 0.16023 0.16023 0.89788 1.00000
  O10 O 0.83374 0.83374 0.40292 1.00000
  O11 O 0.48262 0.03679 0.16830 1.00000
  O12 O 0.03679 0.48262 0.16830 1.00000
  O13 O 0.33182 0.33182 0.39088 1.00000
  O14 O 0.66563 0.16180 0.89953 1.00000
  O15 O 0.48271 0.48271 0.16568 1.00000
  O16 O 0.16180 0.66563 0.89953 1.00000

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