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MnCo9O10

Alexandria ALEX

Alex-ID: agm005261046 · 空间群: C2/m (#12)

基础信息

化学式
MnCo9O10
Alex-ID
agm005261046
元素数
3
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
198.99
ų
晶胞参数 a
8.0229
Å
晶胞参数 b
8.0229
Å
晶胞参数 c
8.6207
Å
α 角
74.47
°
β 角
74.47
°
γ 角
21.88
°

组成

元素组成(原子分数)
组成信息
化学式
MnCo9O10
Mn
1.00 · 5.0%
Co
9.00 · 45.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
-1.1946
eV/atom
校正后总能量
-146.7573
eV
原始总能量
-121.1875
eV

电子结构

间接带隙
0.9675
eV
直接带隙
1.2499
eV
费米能级态密度
-0.0239
总磁矩
28.0000
μB

其他信息

原型 ID

AB9C10_5_spg12

分解产物

CoO MnO

计算时间

2023-05-08 07:15:04.199898

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: agm005261046).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005261046
data_agm005261046
_cell_length_a     8.02294
_cell_length_b     8.02294
_cell_length_c     8.62068
_cell_angle_alpha  74.47097
_cell_angle_beta   74.47097
_cell_angle_gamma  21.88390
_cell_volume       198.98536
_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 0.00000 0.00000 1.00000
  Co1 Co 0.79992 0.79992 0.09984 1.00000
  Co2 Co 0.59980 0.59980 0.20044 1.00000
  Co3 Co 0.80013 0.80013 0.59935 1.00000
  Co4 Co 0.60049 0.60049 0.69900 1.00000
  Co5 Co 0.39951 0.39951 0.30100 1.00000
  Co6 Co 0.19987 0.19987 0.40065 1.00000
  Co7 Co 0.40020 0.40020 0.79956 1.00000
  Co8 Co 0.20008 0.20008 0.90016 1.00000
  Co9 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.80001 0.80001 0.35086 1.00000
  O2 O 0.59943 0.59943 0.45027 1.00000
  O3 O 0.80012 0.80012 0.84834 1.00000
  O4 O 0.60093 0.60093 0.95096 1.00000
  O5 O 0.39907 0.39907 0.04904 1.00000
  O6 O 0.19988 0.19988 0.15166 1.00000
  O7 O 0.40057 0.40057 0.54973 1.00000
  O8 O 0.19999 0.19999 0.64914 1.00000
  O9 O 0.99903 0.99903 0.24911 1.00000
  O10 O 0.00097 0.00097 0.75089 1.00000
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