导航

HEAS Data Platform · 材料科学计算数据库

Mn4Br3O2

Alexandria ALEX

Alex-ID: agm005644575 · 空间群: C2/c (#15)

基础信息

化学式
Mn4Br3O2
Alex-ID
agm005644575
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
392.24
ų
晶胞参数 a
5.9018
Å
晶胞参数 b
8.1624
Å
晶胞参数 c
8.1624
Å
α 角
88.45
°
β 角
87.34
°
γ 角
87.34
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4Br3O2
Mn
8.00 · 44.4%
Br
6.00 · 33.3%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-1.1333
eV/atom
校正后总能量
-123.6261
eV
原始总能量
-107.3701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
1.8175
总磁矩
38.7253
μB

其他信息

原型 ID

A2B3C4_189_spg15

分解产物

Mn7Br12O Mn MnO

计算时间

2023-06-27 20:45:03.366209

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: agm005644575).

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 agm005644575
data_agm005644575
_cell_length_a     5.90180
_cell_length_b     8.16238
_cell_length_c     8.16239
_cell_angle_alpha  88.44608
_cell_angle_beta   87.34194
_cell_angle_gamma  87.34193
_cell_volume       392.23612
_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 0.50006 0.88481 0.35562 1.00000
  Mn2 Mn 0.99994 0.64438 0.11519 1.00000
  Mn3 Mn 0.49994 0.11519 0.64438 1.00000
  Mn4 Mn 0.00006 0.35562 0.88481 1.00000
  Mn5 Mn 0.20284 0.27241 0.27692 1.00000
  Mn6 Mn 0.29716 0.72308 0.72759 1.00000
  Mn7 Mn 0.79716 0.72759 0.72308 1.00000
  Mn8 Mn 0.70284 0.27692 0.27241 1.00000
  Br1 Br 0.96642 0.94829 0.24855 1.00000
  Br2 Br 0.53358 0.75145 0.05171 1.00000
  Br3 Br 0.03358 0.05171 0.75145 1.00000
  Br4 Br 0.46642 0.24855 0.94829 1.00000
  Br5 Br 0.25000 0.59040 0.40960 1.00000
  Br6 Br 0.75000 0.40960 0.59040 1.00000
  O1 O 0.45521 0.13900 0.38894 1.00000
  O2 O 0.04479 0.61106 0.86100 1.00000
  O3 O 0.54479 0.86100 0.61106 1.00000
  O4 O 0.95521 0.38894 0.13900 1.00000
获取直接链接