Mo3NO9

Alexandria ALEX

Alex-ID: agm005235330 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mo3NO9

Alex-ID

agm005235330

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

411.35

Å³

晶胞参数 a

9.1059

晶胞参数 b

9.1059

晶胞参数 c

6.4958

α 角

86.38

β 角

86.38

γ 角

49.96

组成

元素组成（原子分数）

组成信息

化学式

Mo3NO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.4600

eV/atom

形成能

-1.3988

eV/atom

校正后总能量

-206.5092

原始总能量

-172.6820

电子结构

间接带隙

0.9914

直接带隙

0.9922

费米能级态密度

-0.0615

总磁矩

5.9971

μB

其他信息

原型 ID

AB3C9_21_spg12

分解产物

MoO3 N2

计算时间

2023-05-10 18:56:50.422934

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: agm005235330).

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 agm005235330
data_agm005235330
_cell_length_a     9.10592
_cell_length_b     9.10592
_cell_length_c     6.49576
_cell_angle_alpha  86.37930
_cell_angle_beta   86.37930
_cell_angle_gamma  49.95797
_cell_volume       411.34613
_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
  Mo1 Mo 0.87826 0.87826 0.64454 1.00000
  Mo2 Mo 0.12174 0.12174 0.35546 1.00000
  Mo3 Mo 0.68557 0.20203 0.26923 1.00000
  Mo4 Mo 0.20203 0.68557 0.26923 1.00000
  Mo5 Mo 0.31443 0.79797 0.73077 1.00000
  Mo6 Mo 0.79797 0.31443 0.73077 1.00000
  N1 N 0.68650 0.68650 0.16123 1.00000
  N2 N 0.31350 0.31350 0.83877 1.00000
  O1 O 0.74634 0.25366 0.00000 1.00000
  O2 O 0.25366 0.74634 0.00000 1.00000
  O3 O 0.69292 0.15498 0.57723 1.00000
  O4 O 0.15498 0.69292 0.57723 1.00000
  O5 O 0.30708 0.84502 0.42277 1.00000
  O6 O 0.84502 0.30708 0.42277 1.00000
  O7 O 0.57669 0.11478 0.21035 1.00000
  O8 O 0.11478 0.57669 0.21035 1.00000
  O9 O 0.42331 0.88522 0.78965 1.00000
  O10 O 0.88522 0.42331 0.78965 1.00000
  O11 O 0.95979 0.95979 0.28818 1.00000
  O12 O 0.04021 0.04021 0.71182 1.00000
  O13 O 0.78624 0.78624 0.53830 1.00000
  O14 O 0.21376 0.21376 0.46170 1.00000
  O15 O 0.85737 0.85737 0.90664 1.00000
  O16 O 0.14263 0.14263 0.09336 1.00000
  O17 O 0.46666 0.46666 0.30262 1.00000
  O18 O 0.53334 0.53334 0.69738 1.00000

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