Mn(B3H8)2

Alexandria ALEX

Alex-ID: agm006551007 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn(B3H8)2

Alex-ID

agm006551007

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

190.90

Å³

晶胞参数 a

3.9005

晶胞参数 b

5.2138

晶胞参数 c

10.1288

α 角

83.38

β 角

82.14

γ 角

69.73

组成

元素组成（原子分数）

组成信息

化学式

Mn(B3H8)2

1.00 · 4.3%

6.00 · 26.1%

16.00 · 69.6%

能量与稳定性

凸包上方能量

0.1011

eV/atom

形成能

-0.0707

eV/atom

校正后总能量

-102.6956

原始总能量

-102.6956

电子结构

间接带隙

0.0000

直接带隙

0.0775

费米能级态密度

3.4692

总磁矩

1.0000

μB

其他信息

原型 ID

AB6C16_15_spg2

分解产物

B2H5 BH9 MnB

计算时间

2024-10-21 19:08:37.161378

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: agm006551007).

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 agm006551007
data_agm006551007
_cell_length_a     3.90054
_cell_length_b     5.21382
_cell_length_c     10.12876
_cell_angle_alpha  83.38238
_cell_angle_beta   82.13963
_cell_angle_gamma  69.73147
_cell_volume       190.90420
_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 0.00000 0.00000 0.50000 1.00000
  B1 B 0.52714 0.37391 0.56308 1.00000
  B2 B 0.47286 0.62609 0.43692 1.00000
  B3 B 0.90908 0.97020 0.93166 1.00000
  B4 B 0.51575 0.72506 0.59546 1.00000
  B5 B 0.09092 0.02980 0.06834 1.00000
  B6 B 0.48425 0.27494 0.40454 1.00000
  H1 H 0.77001 0.00868 0.05724 1.00000
  H2 H 0.16883 0.77267 0.38705 1.00000
  H3 H 0.81056 0.78147 0.59062 1.00000
  H4 H 0.28436 0.34885 0.64392 1.00000
  H5 H 0.46313 0.37270 0.28978 1.00000
  H6 H 0.18944 0.21853 0.40938 1.00000
  H7 H 0.71564 0.65115 0.35608 1.00000
  H8 H 0.95102 0.73987 0.91023 1.00000
  H9 H 0.25814 0.83768 0.13757 1.00000
  H10 H 0.22999 0.99132 0.94276 1.00000
  H11 H 0.74186 0.16232 0.86243 1.00000
  H12 H 0.22920 0.92987 0.63354 1.00000
  H13 H 0.77080 0.07013 0.36646 1.00000
  H14 H 0.53687 0.62730 0.71022 1.00000
  H15 H 0.04898 0.26013 0.08977 1.00000
  H16 H 0.83117 0.22733 0.61295 1.00000

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