导航

HEAS Data Platform · 材料科学计算数据库

MnBH6

Alexandria ALEX

Alex-ID: agm079398124 · 空间群: Imm2 (#44)

基础信息

化学式
MnBH6
Alex-ID
agm079398124
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
58.95
ų
晶胞参数 a
4.6673
Å
晶胞参数 b
4.6673
Å
晶胞参数 c
3.5630
Å
α 角
67.80
°
β 角
112.20
°
γ 角
122.71
°

组成

元素组成(原子分数)
组成信息
化学式
MnBH6
Mn
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2859
eV/atom
形成能
0.1482
eV/atom
校正后总能量
-34.0996
eV
原始总能量
-34.0996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
2.0272
总磁矩
3.4581
μB

其他信息

原型 ID

ABC6_238_spg12

分解产物

BH9 MnB MnH2

计算时间

2025-06-25 20:38:39

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: agm079398124).

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 agm079398124
data_agm079398124
_cell_length_a     4.66734
_cell_length_b     4.66734
_cell_length_c     3.56301
_cell_angle_alpha  67.80356
_cell_angle_beta   112.19644
_cell_angle_gamma  122.70667
_cell_volume       58.94938
_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 0.24751 0.75249 0.04460 1.00000
  B1 B 0.74835 0.25165 0.08780 1.00000
  H1 H 0.42685 0.19791 0.84016 1.00000
  H2 H 0.69317 0.93013 0.10372 1.00000
  H3 H 0.80209 0.57315 0.84016 1.00000
  H4 H 0.06987 0.30683 0.10372 1.00000
  H5 H 0.74865 0.25135 0.42296 1.00000
  H6 H 0.24646 0.75354 0.54644 1.00000
获取直接链接