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MnH5Br3

Alexandria ALEX

Alex-ID: agm072369045 · 空间群: P1 (#1)

基础信息

化学式
MnH5Br3
Alex-ID
agm072369045
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
187.28
ų
晶胞参数 a
3.7725
Å
晶胞参数 b
8.0240
Å
晶胞参数 c
6.3762
Å
α 角
82.37
°
β 角
81.12
°
γ 角
81.21
°

组成

元素组成(原子分数)
组成信息
化学式
MnH5Br3
Mn
1.00 · 11.1%
H
5.00 · 55.6%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-0.3623
eV/atom
校正后总能量
-33.6478
eV
原始总能量
-33.6478
eV

电子结构

间接带隙
1.4205
eV
直接带隙
1.4209
eV
费米能级态密度
-0.0001
总磁矩
5.0000
μB

其他信息

原型 ID

AB3C5_1398_spg1

分解产物

H3Br Mn(HBr)2

计算时间

2024-09-25 21:37:02.020949

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: agm072369045).

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 agm072369045
data_agm072369045
_cell_length_a     3.77255
_cell_length_b     8.02401
_cell_length_c     6.37617
_cell_angle_alpha  82.37003
_cell_angle_beta   81.12142
_cell_angle_gamma  81.21080
_cell_volume       187.27863
_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 0.87969 0.80933 0.60939 1.00000
  H1 H 0.03421 0.01380 0.14572 1.00000
  H2 H 0.11399 0.46071 0.97622 1.00000
  H3 H 0.66215 0.32721 0.74188 1.00000
  H4 H 0.72603 0.24623 0.80740 1.00000
  H5 H 0.98722 0.50271 0.06275 1.00000
  Br1 Br 0.84462 0.09622 0.33853 1.00000
  Br2 Br 0.27515 0.90293 0.86767 1.00000
  Br3 Br 0.47701 0.64085 0.45047 1.00000
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