MoBr3O

Alexandria ALEX

Alex-ID: agm005238688 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MoBr3O

Alex-ID

agm005238688

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

616.85

Å³

晶胞参数 a

12.5976

晶胞参数 b

3.8864

晶胞参数 c

13.1714

α 角

73.05

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MoBr3O

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0352

eV/atom

形成能

-0.8839

eV/atom

校正后总能量

-100.9098

原始总能量

-83.9767

电子结构

间接带隙

0.9824

直接带隙

0.9824

费米能级态密度

-0.0279

总磁矩

3.9090

μB

其他信息

原型 ID

ABC3_300_spg136

分解产物

MoBr5 Br MoO2

计算时间

2023-05-08 14:40:21.122780

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: agm005238688).

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 agm005238688
data_agm005238688
_cell_length_a     12.59759
_cell_length_b     3.88641
_cell_length_c     13.17143
_cell_angle_alpha  73.04867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.84705
_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 0.38912 0.16925 0.38924 1.00000
  Mo2 Mo 0.11088 0.16925 0.88924 1.00000
  Mo3 Mo 0.61088 0.83075 0.61076 1.00000
  Mo4 Mo 0.88912 0.83075 0.11076 1.00000
  Br1 Br 0.39798 0.30479 0.19432 1.00000
  Br2 Br 0.60202 0.69521 0.80568 1.00000
  Br3 Br 0.10202 0.30479 0.69432 1.00000
  Br4 Br 0.89798 0.69521 0.30568 1.00000
  Br5 Br 0.80583 0.89625 0.60174 1.00000
  Br6 Br 0.19417 0.10375 0.39826 1.00000
  Br7 Br 0.30583 0.10375 0.89826 1.00000
  Br8 Br 0.69417 0.89625 0.10174 1.00000
  Br9 Br 0.60069 0.09962 0.39922 1.00000
  Br10 Br 0.39931 0.90038 0.60078 1.00000
  Br11 Br 0.89931 0.09962 0.89922 1.00000
  Br12 Br 0.10069 0.90038 0.10078 1.00000
  O1 O 0.39600 0.62192 0.39611 1.00000
  O2 O 0.60400 0.37808 0.60389 1.00000
  O3 O 0.10400 0.62192 0.89611 1.00000
  O4 O 0.89600 0.37808 0.10389 1.00000

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